1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride

C17H18ClN7O3 — CID 154912856

IUPAC1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn([C@@H]2CN[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)nn1
InChIInChI=1S/C17H17N7O3.ClH/c25-16(20-11-3-1-4-12(7-11)23-6-2-5-19-23)14-8-13(9-18-14)24-10-15(17(26)27)21-22-24;/h1-7,10,13-14,18H,8-9H2,(H,20,25)(H,26,27);1H/t13-,14-;/m0./s1
InChIKeyMYUIMFDSMGTGBH-IODNYQNNSA-N
MW403.83 g/mol
LogP1.13
Rot. Bonds5

About 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride

1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride (PubChem CID 154912856) has the molecular formula C17H18ClN7O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride
PubChem CID154912856
Molecular FormulaC17H18ClN7O3
Molecular Weight403.83 g/mol
Exact Mass403.12
IUPAC Name1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn([C@@H]2CN[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)nn1
InChIInChI=1S/C17H17N7O3.ClH/c25-16(20-11-3-1-4-12(7-11)23-6-2-5-19-23)14-8-13(9-18-14)24-10-15(17(26)27)21-22-24;/h1-7,10,13-14,18H,8-9H2,(H,20,25)(H,26,27);1H/t13-,14-;/m0./s1
InChIKeyMYUIMFDSMGTGBH-IODNYQNNSA-N
XLogP1.13
TPSA126.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 47045295
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5-oxo-5-(3-pyrazol-1-ylanilino)pentanoic acid
CID 60940474
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(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154885070
4-methyl-N-[3-(tetrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 114422985

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride (CID 154912856) is 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn([C@@H]2CN[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)nn1.
What is the InChIKey of 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride?
The InChIKey is MYUIMFDSMGTGBH-IODNYQNNSA-N. The full InChI is InChI=1S/C17H17N7O3.ClH/c25-16(20-11-3-1-4-12(7-11)23-6-2-5-19-23)14-8-13(9-18-14)24-10-15(17(26)27)21-22-24;/h1-7,10,13-14,18H,8-9H2,(H,20,25)(H,26,27);1H/t13-,14-;/m0./s1.
What are the key properties of 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride?
1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride has a molecular weight of 403.83 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 154912856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).