5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride

C21H22ClFN4O3S — CID 155528238

IUPAC5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride
SMILESCl.Cn1ncc(C(=O)O)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C21H21FN4O3S.ClH/c1-26-19(15(10-24-26)21(28)29)17-5-6-18(30-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27)(H,28,29);1H/t14-,16+;/m0./s1
InChIKeyPSQSWOUBYRNAEP-KUARMEPBSA-N
MW464.95 g/mol
LogP3.28
Rot. Bonds5

About 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride

5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride (PubChem CID 155528238) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride
PubChem CID155528238
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride
SMILESCl.Cn1ncc(C(=O)O)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C21H21FN4O3S.ClH/c1-26-19(15(10-24-26)21(28)29)17-5-6-18(30-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27)(H,28,29);1H/t14-,16+;/m0./s1
InChIKeyPSQSWOUBYRNAEP-KUARMEPBSA-N
XLogP3.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride (CID 155528238) is 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride is Cl.Cn1ncc(C(=O)O)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is PSQSWOUBYRNAEP-KUARMEPBSA-N. The full InChI is InChI=1S/C21H21FN4O3S.ClH/c1-26-19(15(10-24-26)21(28)29)17-5-6-18(30-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27)(H,28,29);1H/t14-,16+;/m0./s1.
What are the key properties of 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride?
5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 155528238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).