4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride

C25H35ClN4O3 — CID 67644137

IUPAC4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN(C(=O)c2ccn(CCC3CCNCC3)n2)C2CCCCC2)cc1
InChIInChI=1S/C25H34N4O3.ClH/c30-24(23-13-17-28(27-23)16-12-19-10-14-26-15-11-19)29(22-4-2-1-3-5-22)18-20-6-8-21(9-7-20)25(31)32;/h6-9,13,17,19,22,26H,1-5,10-12,14-16,18H2,(H,31,32);1H
InChIKeyFQWUVMPYTJVTAG-UHFFFAOYSA-N
MW475.03 g/mol
LogP4.37
Rot. Bonds8

About 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride

4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 67644137) has the molecular formula C25H35ClN4O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID67644137
Molecular FormulaC25H35ClN4O3
Molecular Weight475.03 g/mol
Exact Mass474.24
IUPAC Name4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN(C(=O)c2ccn(CCC3CCNCC3)n2)C2CCCCC2)cc1
InChIInChI=1S/C25H34N4O3.ClH/c30-24(23-13-17-28(27-23)16-12-19-10-14-26-15-11-19)29(22-4-2-1-3-5-22)18-20-6-8-21(9-7-20)25(31)32;/h6-9,13,17,19,22,26H,1-5,10-12,14-16,18H2,(H,31,32);1H
InChIKeyFQWUVMPYTJVTAG-UHFFFAOYSA-N
XLogP4.37
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride (CID 67644137) is 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CN(C(=O)c2ccn(CCC3CCNCC3)n2)C2CCCCC2)cc1.
What is the InChIKey of 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is FQWUVMPYTJVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.ClH/c30-24(23-13-17-28(27-23)16-12-19-10-14-26-15-11-19)29(22-4-2-1-3-5-22)18-20-6-8-21(9-7-20)25(31)32;/h6-9,13,17,19,22,26H,1-5,10-12,14-16,18H2,(H,31,32);1H.
What are the key properties of 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride?
4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 475.03 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[1-(2-piperidin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 67644137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).