N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide

C18H18ClF3N4O — CID 13127606

IUPACN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C18H18ClF3N4O/c1-4-13(10(2)3)17(27)25-16-11(8-23)9-24-26(16)15-6-5-12(7-14(15)19)18(20,21)22/h5-7,9-10,13H,4H2,1-3H3,(H,25,27)
InChIKeyUNRXAHGMXHXDPS-UHFFFAOYSA-N
MW398.82 g/mol
LogP5.04
Rot. Bonds5

About N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide (PubChem CID 13127606) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide
PubChem CID13127606
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C18H18ClF3N4O/c1-4-13(10(2)3)17(27)25-16-11(8-23)9-24-26(16)15-6-5-12(7-14(15)19)18(20,21)22/h5-7,9-10,13H,4H2,1-3H3,(H,25,27)
InChIKeyUNRXAHGMXHXDPS-UHFFFAOYSA-N
XLogP5.04
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

Bay 73-6691
CID 135541419
BAY 73-6691 racemate
CID 135495130
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
N-[4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexanecarboxamide
CID 2809595
1-(4-Chlorophenyl)-4-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
CID 135636865
N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 22618613
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(phenylacetamido)-1H-pyrazole-3-carbonitrile
CID 139068547
5-Acetamido-1-(O-chlorophenyl)-pyrazole-4-carbonitrile
CID 219745
3-[[1-(4-Chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide
CID 136584354
1-(2-Chlorophenyl)-4-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
CID 135636885
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]-2,2-dimethylpropanamide
CID 10205595
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]cyclopropanecarboxamide
CID 10226284

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide?
The IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide (CID 13127606) is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide.
What is the SMILES notation for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide?
The canonical SMILES for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide is CCC(C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl)C(C)C.
What is the InChIKey of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide?
The InChIKey is UNRXAHGMXHXDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-4-13(10(2)3)17(27)25-16-11(8-23)9-24-26(16)15-6-5-12(7-14(15)19)18(20,21)22/h5-7,9-10,13H,4H2,1-3H3,(H,25,27).
What are the key properties of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide?
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide has a molecular weight of 398.82 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-ethyl-3-methylbutanamide is sourced from PubChem (CID 13127606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).