benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine

C53H53BN14O8 — CID 157312506

IUPACbenzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine
SMILESCC1(C)OB(c2ccnn2C(=O)OCc2ccccc2)OC1(C)C.O=C(OCc1ccccc1)n1cccn1.O=C(OCc1ccccc1)n1nccc1-c1ccncn1.c1cc(-c2ccn[nH]2)ncn1.c1cn[nH]c1
InChIInChI=1S/C17H21BN2O4.C15H12N4O2.C11H10N2O2.C7H6N4.C3H4N2/c1-16(2)17(3,4)24-18(23-16)14-10-11-19-20(14)15(21)22-12-13-8-6-5-7-9-13;20-15(21-10-12-4-2-1-3-5-12)19-14(7-9-18-19)13-6-8-16-11-17-13;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;1-3-8-5-9-6(1)7-2-4-10-11-7;1-2-4-5-3-1/h5-11H,12H2,1-4H3;1-9,11H,10H2;1-8H,9H2;1-5H,(H,10,11);1-3H,(H,4,5)
InChIKeyBDEYWQPIXCVARQ-UHFFFAOYSA-N
MW1024.91 g/mol
LogP8.24
Rot. Bonds9

About benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine

benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine (PubChem CID 157312506) has the molecular formula C53H53BN14O8 and a molecular weight of 1024.91 g/mol. Its IUPAC name is benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine.

Molecular Properties

Compound Namebenzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine
PubChem CID157312506
Molecular FormulaC53H53BN14O8
Molecular Weight1024.91 g/mol
Exact Mass1024.43
IUPAC Namebenzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine
SMILESCC1(C)OB(c2ccnn2C(=O)OCc2ccccc2)OC1(C)C.O=C(OCc1ccccc1)n1cccn1.O=C(OCc1ccccc1)n1nccc1-c1ccncn1.c1cc(-c2ccn[nH]2)ncn1.c1cn[nH]c1
InChIInChI=1S/C17H21BN2O4.C15H12N4O2.C11H10N2O2.C7H6N4.C3H4N2/c1-16(2)17(3,4)24-18(23-16)14-10-11-19-20(14)15(21)22-12-13-8-6-5-7-9-13;20-15(21-10-12-4-2-1-3-5-12)19-14(7-9-18-19)13-6-8-16-11-17-13;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;1-3-8-5-9-6(1)7-2-4-10-11-7;1-2-4-5-3-1/h5-11H,12H2,1-4H3;1-9,11H,10H2;1-8H,9H2;1-5H,(H,10,11);1-3H,(H,4,5)
InChIKeyBDEYWQPIXCVARQ-UHFFFAOYSA-N
XLogP8.24
TPSA259.74 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.91
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine with MolForge

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Related Compounds

benzyl N-[1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate;benzyl N-methyl-N-(3-methylpyrrolidin-3-yl)carbamate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;4-(1,3-dimethylpyrazol-4-yl)-6-[3-methyl-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
CID 158096824
6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 159596143
benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-2-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;platinum(2+);1H-pyrazole;bis(2-pyrazol-2-id-3-ylpyrimidine);2-(1H-pyrazol-5-yl)pyrimidine
CID 160650510
benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 160752128

Frequently Asked Questions

What is the IUPAC name of benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine?
The IUPAC name of benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine (CID 157312506) is benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine.
What is the SMILES notation for benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine?
The canonical SMILES for benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine is CC1(C)OB(c2ccnn2C(=O)OCc2ccccc2)OC1(C)C.O=C(OCc1ccccc1)n1cccn1.O=C(OCc1ccccc1)n1nccc1-c1ccncn1.c1cc(-c2ccn[nH]2)ncn1.c1cn[nH]c1.
What is the InChIKey of benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine?
The InChIKey is BDEYWQPIXCVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O4.C15H12N4O2.C11H10N2O2.C7H6N4.C3H4N2/c1-16(2)17(3,4)24-18(23-16)14-10-11-19-20(14)15(21)22-12-13-8-6-5-7-9-13;20-15(21-10-12-4-2-1-3-5-12)19-14(7-9-18-19)13-6-8-16-11-17-13;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;1-3-8-5-9-6(1)7-2-4-10-11-7;1-2-4-5-3-1/h5-11H,12H2,1-4H3;1-9,11H,10H2;1-8H,9H2;1-5H,(H,10,11);1-3H,(H,4,5).
What are the key properties of benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine?
benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine has a molecular weight of 1024.91 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyrazole-1-carboxylate;benzyl 5-pyrimidin-4-ylpyrazole-1-carboxylate;benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1H-pyrazole;4-(1H-pyrazol-5-yl)pyrimidine is sourced from PubChem (CID 157312506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).