1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C25H29ClF2N4O3 — CID 146053226

IUPAC1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)c(OC)c1.Cl
InChIInChI=1S/C25H28F2N4O3.ClH/c1-33-19-5-3-16(23(14-19)34-2)9-12-29-25(32)20-15-30-31(22-6-4-18(26)13-21(22)27)24(20)17-7-10-28-11-8-17;/h3-6,13-15,17,28H,7-12H2,1-2H3,(H,29,32);1H
InChIKeyXGDVLCRDWBSRFN-UHFFFAOYSA-N
MW506.98 g/mol
LogP4.03
Rot. Bonds8

About 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053226) has the molecular formula C25H29ClF2N4O3 and a molecular weight of 506.98 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053226
Molecular FormulaC25H29ClF2N4O3
Molecular Weight506.98 g/mol
Exact Mass506.19
IUPAC Name1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)c(OC)c1.Cl
InChIInChI=1S/C25H28F2N4O3.ClH/c1-33-19-5-3-16(23(14-19)34-2)9-12-29-25(32)20-15-30-31(22-6-4-18(26)13-21(22)27)24(20)17-7-10-28-11-8-17;/h3-6,13-15,17,28H,7-12H2,1-2H3,(H,29,32);1H
InChIKeyXGDVLCRDWBSRFN-UHFFFAOYSA-N
XLogP4.03
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-difluorophenyl)-N-(2,5-dimethoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053221
1-(2,4-difluorophenyl)-N-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053220
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280284
N-(2,4-dimethoxyphenyl)-1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053336
ethyl 4-[[1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 155901037
N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053227
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
1-(2,4-difluorophenyl)-N-(3-ethylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924053
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924020
N-(5-chloro-2-methoxyphenyl)-1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053351

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053226) is 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is COc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)c(OC)c1.Cl.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is XGDVLCRDWBSRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3.ClH/c1-33-19-5-3-16(23(14-19)34-2)9-12-29-25(32)20-15-30-31(22-6-4-18(26)13-21(22)27)24(20)17-7-10-28-11-8-17;/h3-6,13-15,17,28H,7-12H2,1-2H3,(H,29,32);1H.
What are the key properties of 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 506.98 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).