methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate

C28H33N5O4 — CID 177001969

About methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate

methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate (PubChem CID 177001969) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate
• PubChem CID: 177001969
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate
• SMILES: COC(=O)c1c(-c2ccncc2)c(-c2cccc(C#N)c2)nn1C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H33N5O4/c1-27(2,3)21(31-26(35)37-28(4,5)6)17-33-24(25(34)36-7)22(19-11-13-30-14-12-19)23(32-33)20-10-8-9-18(15-20)16-29/h8-15,21H,17H2,1-7H3,(H,31,35)/t21-/m0/s1
• InChIKey: SRTQFPIQFITIIP-NRFANRHFSA-N
• XLogP: 5.21
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate?

The IUPAC name of methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate (CID 177001969) is methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate.

What is the SMILES notation for methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate?

The canonical SMILES for methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate is COC(=O)c1c(-c2ccncc2)c(-c2cccc(C#N)c2)nn1C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate?

The InChIKey is SRTQFPIQFITIIP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-27(2,3)21(31-26(35)37-28(4,5)6)17-33-24(25(34)36-7)22(19-11-13-30-14-12-19)23(32-33)20-10-8-9-18(15-20)16-29/h8-15,21H,17H2,1-7H3,(H,31,35)/t21-/m0/s1.

What are the key properties of methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate?

methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 177001969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).