4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide

C23H26N4O4 — CID 60540540

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
SMILESCCCOc1ccc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c(C)c1
InChIInChI=1S/C23H26N4O4/c1-5-12-31-20-10-11-21(15(2)13-20)24-23(28)19-8-6-18(7-9-19)14-26-17(4)22(27(29)30)16(3)25-26/h6-11,13H,5,12,14H2,1-4H3,(H,24,28)
InChIKeySURKFZLKYOUCLV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.81
Rot. Bonds8

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide (PubChem CID 60540540) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
PubChem CID60540540
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
SMILESCCCOc1ccc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c(C)c1
InChIInChI=1S/C23H26N4O4/c1-5-12-31-20-10-11-21(15(2)13-20)24-23(28)19-8-6-18(7-9-19)14-26-17(4)22(27(29)30)16(3)25-26/h6-11,13H,5,12,14H2,1-4H3,(H,24,28)
InChIKeySURKFZLKYOUCLV-UHFFFAOYSA-N
XLogP4.81
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.81
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'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
CID 28545545
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8777740
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide (CID 60540540) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide is CCCOc1ccc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c(C)c1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide?
The InChIKey is SURKFZLKYOUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-12-31-20-10-11-21(15(2)13-20)24-23(28)19-8-6-18(7-9-19)14-26-17(4)22(27(29)30)16(3)25-26/h6-11,13H,5,12,14H2,1-4H3,(H,24,28).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide is sourced from PubChem (CID 60540540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).