4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide

C14H15ClN4O3 — CID 2168639

IUPAC4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C14H15ClN4O3/c1-3-18-8-11(9(2)17-18)7-16-14(20)10-4-5-12(15)13(6-10)19(21)22/h4-6,8H,3,7H2,1-2H3,(H,16,20)
InChIKeyUYWBDRKFODFBST-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.70
Rot. Bonds5

About 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide

4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 2168639) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID2168639
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C14H15ClN4O3/c1-3-18-8-11(9(2)17-18)7-16-14(20)10-4-5-12(15)13(6-10)19(21)22/h4-6,8H,3,7H2,1-2H3,(H,16,20)
InChIKeyUYWBDRKFODFBST-UHFFFAOYSA-N
XLogP2.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.70
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 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide 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

(4-chloro-1H-pyrazol-1-yl)(3-nitrophenyl)methanone
CID 674632
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1225528
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,5-bisnitro-4-methylbenzamide
CID 7028277
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1244053
N-(2-chlorophenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide
CID 1473822
ethyl {4-[(4-chloro-3-nitrobenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetate
CID 1506944
N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 4879114
4-chloro-N'-[(1-methyl-1H-pyrazol-5-yl)methylene]benzohydrazide
CID 5412410
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 6866715
(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)(4-chloro-3-nitrophenyl)methanone
CID 603511
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide (CID 2168639) is 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide is CCn1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is UYWBDRKFODFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-3-18-8-11(9(2)17-18)7-16-14(20)10-4-5-12(15)13(6-10)19(21)22/h4-6,8H,3,7H2,1-2H3,(H,16,20).
What are the key properties of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 322.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 2168639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).