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

C22H22ClFN4O — CID 122175687

IUPACN-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)c1
InChIInChI=1S/C22H22ClFN4O/c1-14-10-16(23)12-18(11-14)27-22(29)20-13-26-28(19-4-2-17(24)3-5-19)21(20)15-6-8-25-9-7-15/h2-5,10-13,15,25H,6-9H2,1H3,(H,27,29)
InChIKeyBGRJOYAHXCQWHO-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.69
Rot. Bonds4

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

N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 122175687) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID122175687
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC NameN-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)c1
InChIInChI=1S/C22H22ClFN4O/c1-14-10-16(23)12-18(11-14)27-22(29)20-13-26-28(19-4-2-17(24)3-5-19)21(20)15-6-8-25-9-7-15/h2-5,10-13,15,25H,6-9H2,1H3,(H,27,29)
InChIKeyBGRJOYAHXCQWHO-UHFFFAOYSA-N
XLogP4.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (CID 122175687) is N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is Cc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)c1.
What is the InChIKey of N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is BGRJOYAHXCQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-14-10-16(23)12-18(11-14)27-22(29)20-13-26-28(19-4-2-17(24)3-5-19)21(20)15-6-8-25-9-7-15/h2-5,10-13,15,25H,6-9H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 122175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).