About 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 23630920) has the molecular formula C30H30BrClN6O3
and a molecular weight of 637.97 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide |
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| PubChem CID | 23630920 |
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| Molecular Formula | C30H30BrClN6O3 |
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| Molecular Weight | 637.97 g/mol |
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| Exact Mass | 636.13 |
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| IUPAC Name | 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide |
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| SMILES | COc1ccc(-n2nc(C(=O)NCCC3CCN(c4ccncc4)CC3)c(Br)c2NC(=O)c2ccccc2Cl)cc1 |
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| InChI | InChI=1S/C30H30BrClN6O3/c1-41-23-8-6-22(7-9-23)38-28(35-29(39)24-4-2-3-5-25(24)32)26(31)27(36-38)30(40)34-17-10-20-13-18-37(19-14-20)21-11-15-33-16-12-21/h2-9,11-12,15-16,20H,10,13-14,17-19H2,1H3,(H,34,40)(H,35,39) |
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| InChIKey | QEIYOSQKAZWSJL-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 101.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.97 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 23630920) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is COc1ccc(-n2nc(C(=O)NCCC3CCN(c4ccncc4)CC3)c(Br)c2NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is QEIYOSQKAZWSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrClN6O3/c1-41-23-8-6-22(7-9-23)38-28(35-29(39)24-4-2-3-5-25(24)32)26(31)27(36-38)30(40)34-17-10-20-13-18-37(19-14-20)21-11-15-33-16-12-21/h2-9,11-12,15-16,20H,10,13-14,17-19H2,1H3,(H,34,40)(H,35,39).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 637.97 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-methoxyphenyl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 23630920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).