N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide

C12H16N6O4 — CID 19515316

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)N(C)Cc2cn(C)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O4/c1-7-8(6-17(3)15-7)5-16(2)12(19)9-10(18(20)21)11(22-4)14-13-9/h6H,5H2,1-4H3,(H,13,14)
InChIKeyXKTSCIAYMFDXAB-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.64
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19515316) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19515316
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)N(C)Cc2cn(C)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O4/c1-7-8(6-17(3)15-7)5-16(2)12(19)9-10(18(20)21)11(22-4)14-13-9/h6H,5H2,1-4H3,(H,13,14)
InChIKeyXKTSCIAYMFDXAB-UHFFFAOYSA-N
XLogP0.64
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.64
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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide (CID 19515316) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)N(C)Cc2cn(C)nc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is XKTSCIAYMFDXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4/c1-7-8(6-17(3)15-7)5-16(2)12(19)9-10(18(20)21)11(22-4)14-13-9/h6H,5H2,1-4H3,(H,13,14).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-methyl-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19515316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).