N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide

C12H16N6O3 — CID 844685

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H16N6O3/c1-8-9(5-13-17(8)4)6-15(2)12(19)11-10(18(20)21)7-16(3)14-11/h5,7H,6H2,1-4H3
InChIKeyZQSNYPKQSOUDFT-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.64
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 844685) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID844685
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H16N6O3/c1-8-9(5-13-17(8)4)6-15(2)12(19)11-10(18(20)21)7-16(3)14-11/h5,7H,6H2,1-4H3
InChIKeyZQSNYPKQSOUDFT-UHFFFAOYSA-N
XLogP0.64
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide (CID 844685) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ZQSNYPKQSOUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-8-9(5-13-17(8)4)6-15(2)12(19)11-10(18(20)21)7-16(3)14-11/h5,7H,6H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 844685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).