N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

C22H29FN4O2 — CID 122213879

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCC(C)C(NC(=O)c1cc(-c2ccc(F)cc2)nn1CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)19-12-18(16-8-10-17(23)11-9-16)26-27(19)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyNDYOOVJIZQTGHY-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.51
Rot. Bonds7

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 122213879) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
PubChem CID122213879
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCC(C)C(NC(=O)c1cc(-c2ccc(F)cc2)nn1CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)19-12-18(16-8-10-17(23)11-9-16)26-27(19)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyNDYOOVJIZQTGHY-UHFFFAOYSA-N
XLogP3.51
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (CID 122213879) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is CC(C)C(NC(=O)c1cc(-c2ccc(F)cc2)nn1CC1CCCCC1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is NDYOOVJIZQTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)19-12-18(16-8-10-17(23)11-9-16)26-27(19)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 122213879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).