N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide

C19H17ClN4O3 — CID 1244053

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN4O3/c1-12-18(21-19(25)15-5-9-17(10-6-15)24(26)27)13(2)23(22-12)11-14-3-7-16(20)8-4-14/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyCUVIDXKZJXUZEP-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.36
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide (PubChem CID 1244053) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
PubChem CID1244053
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN4O3/c1-12-18(21-19(25)15-5-9-17(10-6-15)24(26)27)13(2)23(22-12)11-14-3-7-16(20)8-4-14/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyCUVIDXKZJXUZEP-UHFFFAOYSA-N
XLogP4.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide 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-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide (CID 1244053) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is CUVIDXKZJXUZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12-18(21-19(25)15-5-9-17(10-6-15)24(26)27)13(2)23(22-12)11-14-3-7-16(20)8-4-14/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 384.82 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 1244053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).