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

C13H18N6O4 — CID 19515315

IUPAC3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)N(C)Cc2c(C)nn(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O4/c1-7-9(8(2)18(4)16-7)6-17(3)13(20)10-11(19(21)22)12(23-5)15-14-10/h6H2,1-5H3,(H,14,15)
InChIKeyQNVWWSSQTLYEMC-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.95
Rot. Bonds5

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

3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 19515315) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID19515315
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)N(C)Cc2c(C)nn(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O4/c1-7-9(8(2)18(4)16-7)6-17(3)13(20)10-11(19(21)22)12(23-5)15-14-10/h6H2,1-5H3,(H,14,15)
InChIKeyQNVWWSSQTLYEMC-UHFFFAOYSA-N
XLogP0.95
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.95
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 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 19515315) is 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)N(C)Cc2c(C)nn(C)c2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QNVWWSSQTLYEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-7-9(8(2)18(4)16-7)6-17(3)13(20)10-11(19(21)22)12(23-5)15-14-10/h6H2,1-5H3,(H,14,15).
What are the key properties of 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 322.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19515315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).