About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 118473396) has the molecular formula C27H32N4O3
and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide |
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| PubChem CID | 118473396 |
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| Molecular Formula | C27H32N4O3 |
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| Molecular Weight | 460.58 g/mol |
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| Exact Mass | 460.25 |
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| IUPAC Name | N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide |
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| SMILES | Cc1cc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)n[nH]1 |
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| InChI | InChI=1S/C27H32N4O3/c1-18-15-26(30-29-18)27(32)28-19(2)21-5-9-24(10-6-21)34-25-13-14-31(16-25)22-7-11-23(12-8-22)33-17-20-3-4-20/h5-12,15,19-20,25H,3-4,13-14,16-17H2,1-2H3,(H,28,32)(H,29,30)/t19-,25+/m0/s1 |
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| InChIKey | QENTXFBYNKGIQY-UQBPGWFLSA-N |
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| XLogP | 4.66 |
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| TPSA | 79.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.58 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 118473396) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)n[nH]1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is QENTXFBYNKGIQY-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-18-15-26(30-29-18)27(32)28-19(2)21-5-9-24(10-6-21)34-25-13-14-31(16-25)22-7-11-23(12-8-22)33-17-20-3-4-20/h5-12,15,19-20,25H,3-4,13-14,16-17H2,1-2H3,(H,28,32)(H,29,30)/t19-,25+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).