5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate

C95H126N28O18 — CID 159839618

About 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate

5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate (PubChem CID 159839618) has the molecular formula C95H126N28O18 and a molecular weight of 1948.23 g/mol. Its IUPAC name is 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate
• PubChem CID: 159839618
• Molecular Formula: C95H126N28O18
• Molecular Weight: 1948.23 g/mol
• Exact Mass: 1946.98
• IUPAC Name: 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(N)cn1.CC(C)(C)OC(=O)NCCCn1cc([N+](=O)[O-])cn1.CCOC(=O)c1ncncc1Cc1cnn(CCCN)c1.CCOC(=O)c1ncncc1Cc1cnn(CCCNC(=O)OC(C)(C)C)c1.CCOC(=O)c1ncncc1Cc1cnn(CCCNC(=O)c2ccccc2)c1.O=C(NCCCn1cc(Cc2cncnc2C(=O)O)cn1)c1ccccc1
• InChI: InChI=1S/C21H23N5O3.C19H27N5O4.C19H19N5O3.C14H19N5O2.C11H18N4O4.C11H20N4O2/c1-2-29-21(28)19-18(13-22-15-24-19)11-16-12-25-26(14-16)10-6-9-23-20(27)17-7-4-3-5-8-17;1-5-27-17(25)16-15(11-20-13-22-16)9-14-10-23-24(12-14)8-6-7-21-18(26)28-19(2,3)4;25-18(15-5-2-1-3-6-15)21-7-4-8-24-12-14(10-23-24)9-16-11-20-13-22-17(16)19(26)27;1-2-21-14(20)13-12(8-16-10-17-13)6-11-7-18-19(9-11)5-3-4-15;1-11(2,3)19-10(16)12-5-4-6-14-8-9(7-13-14)15(17)18;1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h3-5,7-8,12-15H,2,6,9-11H2,1H3,(H,23,27);10-13H,5-9H2,1-4H3,(H,21,26);1-3,5-6,10-13H,4,7-9H2,(H,21,25)(H,26,27);7-10H,2-6,15H2,1H3;7-8H,4-6H2,1-3H3,(H,12,16);7-8H,4-6,12H2,1-3H3,(H,13,16)
• InChIKey: NOMZYLRMWJLLFG-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 594.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.23
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate?

The IUPAC name of 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate (CID 159839618) is 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate.

What is the SMILES notation for 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate?

The canonical SMILES for 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate is CC(C)(C)OC(=O)NCCCn1cc(N)cn1.CC(C)(C)OC(=O)NCCCn1cc([N+](=O)[O-])cn1.CCOC(=O)c1ncncc1Cc1cnn(CCCN)c1.CCOC(=O)c1ncncc1Cc1cnn(CCCNC(=O)OC(C)(C)C)c1.CCOC(=O)c1ncncc1Cc1cnn(CCCNC(=O)c2ccccc2)c1.O=C(NCCCn1cc(Cc2cncnc2C(=O)O)cn1)c1ccccc1.

What is the InChIKey of 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate?

The InChIKey is NOMZYLRMWJLLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.C19H27N5O4.C19H19N5O3.C14H19N5O2.C11H18N4O4.C11H20N4O2/c1-2-29-21(28)19-18(13-22-15-24-19)11-16-12-25-26(14-16)10-6-9-23-20(27)17-7-4-3-5-8-17;1-5-27-17(25)16-15(11-20-13-22-16)9-14-10-23-24(12-14)8-6-7-21-18(26)28-19(2,3)4;25-18(15-5-2-1-3-6-15)21-7-4-8-24-12-14(10-23-24)9-16-11-20-13-22-17(16)19(26)27;1-2-21-14(20)13-12(8-16-10-17-13)6-11-7-18-19(9-11)5-3-4-15;1-11(2,3)19-10(16)12-5-4-6-14-8-9(7-13-14)15(17)18;1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h3-5,7-8,12-15H,2,6,9-11H2,1H3,(H,23,27);10-13H,5-9H2,1-4H3,(H,21,26);1-3,5-6,10-13H,4,7-9H2,(H,21,25)(H,26,27);7-10H,2-6,15H2,1H3;7-8H,4-6H2,1-3H3,(H,12,16);7-8H,4-6,12H2,1-3H3,(H,13,16).

What are the key properties of 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate?

5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate has a molecular weight of 1948.23 g/mol, XLogP of 10.27, 41 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid;tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;tert-butyl N-[3-(4-nitropyrazol-1-yl)propyl]carbamate;ethyl 5-[[1-(3-aminopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]methyl]pyrimidine-4-carboxylate;ethyl 5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 159839618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).