N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide

C19H22FN3O2 — CID 127691444

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C3CCC(=O)C(C)C3)cc2F)n1
InChIInChI=1S/C19H22FN3O2/c1-11-8-14(4-7-18(11)24)19(25)21-15-5-6-17(16(20)10-15)23-13(3)9-12(2)22-23/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyKRCRZBVHJLWERP-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.57
Rot. Bonds3

About N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide

N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 127691444) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID127691444
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C3CCC(=O)C(C)C3)cc2F)n1
InChIInChI=1S/C19H22FN3O2/c1-11-8-14(4-7-18(11)24)19(25)21-15-5-6-17(16(20)10-15)23-13(3)9-12(2)22-23/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyKRCRZBVHJLWERP-UHFFFAOYSA-N
XLogP3.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731520
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
CID 119731535
1-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102136
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]piperidine-4-carboxamide
CID 55817763
1-cyclopropyl-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-1-(2-hydroxyethyl)urea
CID 110896865
(2R)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-ethylmorpholine-2-carboxamide
CID 95904687
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 51085319
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-hydroxy-2-phenylacetamide
CID 111536844
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55891126
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide (CID 127691444) is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide is Cc1cc(C)n(-c2ccc(NC(=O)C3CCC(=O)C(C)C3)cc2F)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is KRCRZBVHJLWERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-11-8-14(4-7-18(11)24)19(25)21-15-5-6-17(16(20)10-15)23-13(3)9-12(2)22-23/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,21,25).
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide?
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 127691444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).