N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide

C27H25FN4O2 — CID 24681997

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C27H25FN4O2/c1-17-6-4-9-20(14-17)26-23(16-32(31-26)22-12-10-21(28)11-13-22)27(34)29-15-24(33)30-25-18(2)7-5-8-19(25)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyHKRBDDZRUDCDBS-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.97
Rot. Bonds6

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide (PubChem CID 24681997) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
PubChem CID24681997
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C27H25FN4O2/c1-17-6-4-9-20(14-17)26-23(16-32(31-26)22-12-10-21(28)11-13-22)27(34)29-15-24(33)30-25-18(2)7-5-8-19(25)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyHKRBDDZRUDCDBS-UHFFFAOYSA-N
XLogP4.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzylamino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 55676157
propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 56543733
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-methylsulfonylpyrazole-4-carboxamide
CID 146154633
N-[2-(benzylamino)-2-oxoethyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55676140
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 46652667
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(1H-1,2,4-triazol-5-yl)pyrazole-4-carboxamide
CID 30866504
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46518005
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxamide
CID 9301358
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46593839
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119459876
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 56546598
N-(5-carbamoyl-2-fluorophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 112833610

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide (CID 24681997) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide is Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is HKRBDDZRUDCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-17-6-4-9-20(14-17)26-23(16-32(31-26)22-12-10-21(28)11-13-22)27(34)29-15-24(33)30-25-18(2)7-5-8-19(25)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24681997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).