2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

C18H17N5O3 — CID 4555387

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H17N5O3/c1-13-10-17(23(25)26)21-22(13)12-18(24)20-16-4-2-14(3-5-16)11-15-6-8-19-9-7-15/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyPSCGAQUMBYFDFM-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.72
Rot. Bonds6

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (PubChem CID 4555387) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
PubChem CID4555387
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H17N5O3/c1-13-10-17(23(25)26)21-22(13)12-18(24)20-16-4-2-14(3-5-16)11-15-6-8-19-9-7-15/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyPSCGAQUMBYFDFM-UHFFFAOYSA-N
XLogP2.72
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.72
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

N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521216
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
CID 5301199
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
3-(5-methyl-3-nitropyrazol-1-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 6210816
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749086
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19521281

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (CID 4555387) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The InChIKey is PSCGAQUMBYFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13-10-17(23(25)26)21-22(13)12-18(24)20-16-4-2-14(3-5-16)11-15-6-8-19-9-7-15/h2-10H,11-12H2,1H3,(H,20,24).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide has a molecular weight of 351.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 4555387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).