3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide

C15H16Cl2N4O3 — CID 19568568

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-8(7-20-10(3)14(17)9(2)19-20)15(22)18-13-6-11(21(23)24)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,22)
InChIKeyVDQJTZSRZWBKER-UHFFFAOYSA-N
MW371.22 g/mol
LogP3.99
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide (PubChem CID 19568568) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
PubChem CID19568568
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-8(7-20-10(3)14(17)9(2)19-20)15(22)18-13-6-11(21(23)24)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,22)
InChIKeyVDQJTZSRZWBKER-UHFFFAOYSA-N
XLogP3.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.99
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'}

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)-2-methylpropanamide
CID 19584563
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19568585
(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)-2-methylpropanamide
CID 35526261
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673272
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide (CID 19568568) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide?
The InChIKey is VDQJTZSRZWBKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-8(7-20-10(3)14(17)9(2)19-20)15(22)18-13-6-11(21(23)24)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,22).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide has a molecular weight of 371.22 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 19568568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).