N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide

C16H16N6O4 — CID 1244564

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c([N+](=O)[O-])cnn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N6O4/c1-10-13(16(24)21(20(10)3)11-7-5-4-6-8-11)18-15(23)14-12(22(25)26)9-17-19(14)2/h4-9H,1-3H3,(H,18,23)
InChIKeyVYIAYSBPLANKTP-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.38
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 1244564) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID1244564
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c([N+](=O)[O-])cnn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N6O4/c1-10-13(16(24)21(20(10)3)11-7-5-4-6-8-11)18-15(23)14-12(22(25)26)9-17-19(14)2/h4-9H,1-3H3,(H,18,23)
InChIKeyVYIAYSBPLANKTP-UHFFFAOYSA-N
XLogP1.38
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 1244564) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide is Cc1c(NC(=O)c2c([N+](=O)[O-])cnn2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is VYIAYSBPLANKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-10-13(16(24)21(20(10)3)11-7-5-4-6-8-11)18-15(23)14-12(22(25)26)9-17-19(14)2/h4-9H,1-3H3,(H,18,23).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1244564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).