N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

C22H22ClFN4O2 — CID 20867248

IUPACN-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)cc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-30-20-7-4-16(12-19(20)23)27-22(29)18-13-26-28(17-5-2-15(24)3-6-17)21(18)14-8-10-25-11-9-14/h2-7,12-14,25H,8-11H2,1H3,(H,27,29)
InChIKeyINOQHSUKCVLSNE-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.39
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 20867248) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID20867248
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)cc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-30-20-7-4-16(12-19(20)23)27-22(29)18-13-26-28(17-5-2-15(24)3-6-17)21(18)14-8-10-25-11-9-14/h2-7,12-14,25H,8-11H2,1H3,(H,27,29)
InChIKeyINOQHSUKCVLSNE-UHFFFAOYSA-N
XLogP4.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (CID 20867248) is N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is INOQHSUKCVLSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-20-7-4-16(12-19(20)23)27-22(29)18-13-26-28(17-5-2-15(24)3-6-17)21(18)14-8-10-25-11-9-14/h2-7,12-14,25H,8-11H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20867248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).