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

C11H14N6O3 — CID 698777

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C
InChIInChI=1S/C11H14N6O3/c1-7-8(5-13-15(7)2)4-12-11(18)10-9(17(19)20)6-14-16(10)3/h5-6H,4H2,1-3H3,(H,12,18)
InChIKeyXYBREHXBDKRBLP-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.30
Rot. Bonds4

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 698777) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID698777
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C
InChIInChI=1S/C11H14N6O3/c1-7-8(5-13-15(7)2)4-12-11(18)10-9(17(19)20)6-14-16(10)3/h5-6H,4H2,1-3H3,(H,12,18)
InChIKeyXYBREHXBDKRBLP-UHFFFAOYSA-N
XLogP0.30
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
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]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 698777) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is XYBREHXBDKRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-7-8(5-13-15(7)2)4-12-11(18)10-9(17(19)20)6-14-16(10)3/h5-6H,4H2,1-3H3,(H,12,18).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 698777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).