N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide

C18H22N4O — CID 95280174

IUPACN-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)N[C@H](C#N)CC(C)C)cc2)n1
InChIInChI=1S/C18H22N4O/c1-12(2)9-16(11-19)20-18(23)15-5-7-17(8-6-15)22-14(4)10-13(3)21-22/h5-8,10,12,16H,9H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyPNOFMIUVLPBIDG-INIZCTEOSA-N
MW310.40 g/mol
LogP3.16
Rot. Bonds5

About N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide

N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 95280174) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
PubChem CID95280174
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)N[C@H](C#N)CC(C)C)cc2)n1
InChIInChI=1S/C18H22N4O/c1-12(2)9-16(11-19)20-18(23)15-5-7-17(8-6-15)22-14(4)10-13(3)21-22/h5-8,10,12,16H,9H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyPNOFMIUVLPBIDG-INIZCTEOSA-N
XLogP3.16
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide 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-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide (CID 95280174) is N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide is Cc1cc(C)n(-c2ccc(C(=O)N[C@H](C#N)CC(C)C)cc2)n1.
What is the InChIKey of N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The InChIKey is PNOFMIUVLPBIDG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12(2)9-16(11-19)20-18(23)15-5-7-17(8-6-15)22-14(4)10-13(3)21-22/h5-8,10,12,16H,9H2,1-4H3,(H,20,23)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 310.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 95280174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).