N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H15ClN4O3 — CID 1250411

IUPACN-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-8-4-5-11(6-12(8)15)16-13(20)7-18-10(3)14(19(21)22)9(2)17-18/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyCZHVENDPUHCMGJ-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.01
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 1250411) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID1250411
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-8-4-5-11(6-12(8)15)16-13(20)7-18-10(3)14(19(21)22)9(2)17-18/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyCZHVENDPUHCMGJ-UHFFFAOYSA-N
XLogP3.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 1250411) is N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is CZHVENDPUHCMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-8-4-5-11(6-12(8)15)16-13(20)7-18-10(3)14(19(21)22)9(2)17-18/h4-6H,7H2,1-3H3,(H,16,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 322.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).