N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C22H21ClN4O — CID 55779869

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H21ClN4O/c1-14-19(15(2)27(3)26-14)12-22(28)25-17-9-10-18(21(23)11-17)20(13-24)16-7-5-4-6-8-16/h4-11,20H,12H2,1-3H3,(H,25,28)
InChIKeyXBFWWWYLDVLGHI-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.53
Rot. Bonds5

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 55779869) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID55779869
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H21ClN4O/c1-14-19(15(2)27(3)26-14)12-22(28)25-17-9-10-18(21(23)11-17)20(13-24)16-7-5-4-6-8-16/h4-11,20H,12H2,1-3H3,(H,25,28)
InChIKeyXBFWWWYLDVLGHI-UHFFFAOYSA-N
XLogP4.53
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide 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

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 56531855
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55727047
2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 55727295
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55705641
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 55779869) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is XBFWWWYLDVLGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-14-19(15(2)27(3)26-14)12-22(28)25-17-9-10-18(21(23)11-17)20(13-24)16-7-5-4-6-8-16/h4-11,20H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 392.89 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 55779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).