N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride

C26H32Cl2N4O3 — CID 146053416

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride
SMILESCOc1cc(OC)c(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C26H31ClN4O3.ClH/c1-16(2)17-5-7-19(8-6-17)31-25(18-9-11-28-12-10-18)20(15-29-31)26(32)30-22-13-21(27)23(33-3)14-24(22)34-4;/h5-8,13-16,18,28H,9-12H2,1-4H3,(H,30,32);1H
InChIKeyAMDMNXRYNIUNLO-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.81
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride

N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 146053416) has the molecular formula C26H32Cl2N4O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID146053416
Molecular FormulaC26H32Cl2N4O3
Molecular Weight519.47 g/mol
Exact Mass518.19
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride
SMILESCOc1cc(OC)c(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C26H31ClN4O3.ClH/c1-16(2)17-5-7-19(8-6-17)31-25(18-9-11-28-12-10-18)20(15-29-31)26(32)30-22-13-21(27)23(33-3)14-24(22)34-4;/h5-8,13-16,18,28H,9-12H2,1-4H3,(H,30,32);1H
InChIKeyAMDMNXRYNIUNLO-UHFFFAOYSA-N
XLogP5.81
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride (CID 146053416) is N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride is COc1cc(OC)c(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCNCC2)cc1Cl.Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is AMDMNXRYNIUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3.ClH/c1-16(2)17-5-7-19(8-6-17)31-25(18-9-11-28-12-10-18)20(15-29-31)26(32)30-22-13-21(27)23(33-3)14-24(22)34-4;/h5-8,13-16,18,28H,9-12H2,1-4H3,(H,30,32);1H.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride?
N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 519.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-5-piperidin-4-yl-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).