3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide

C21H21ClN4O4 — CID 19570413

IUPAC3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21ClN4O4/c1-13-4-14(2)6-19(5-13)30-20-8-17(7-18(9-20)26(28)29)24-21(27)15(3)11-25-12-16(22)10-23-25/h4-10,12,15H,11H2,1-3H3,(H,24,27)
InChIKeyUNLWMAKFOJYIPP-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.13
Rot. Bonds7

About 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide

3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide (PubChem CID 19570413) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
PubChem CID19570413
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21ClN4O4/c1-13-4-14(2)6-19(5-13)30-20-8-17(7-18(9-20)26(28)29)24-21(27)15(3)11-25-12-16(22)10-23-25/h4-10,12,15H,11H2,1-3H3,(H,24,27)
InChIKeyUNLWMAKFOJYIPP-UHFFFAOYSA-N
XLogP5.13
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide 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

3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19566166
3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
CID 19564652
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19562212
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19568585
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19538644
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide (CID 19570413) is 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide is Cc1cc(C)cc(Oc2cc(NC(=O)C(C)Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide?
The InChIKey is UNLWMAKFOJYIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13-4-14(2)6-19(5-13)30-20-8-17(7-18(9-20)26(28)29)24-21(27)15(3)11-25-12-16(22)10-23-25/h4-10,12,15H,11H2,1-3H3,(H,24,27).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide?
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide has a molecular weight of 428.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 19570413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).