1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine

C12H18N6O2 — CID 17276910

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
SMILESCCn1ncc(CN(C)Cn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C12H18N6O2/c1-4-17-10(2)11(5-14-17)7-15(3)9-16-8-12(6-13-16)18(19)20/h5-6,8H,4,7,9H2,1-3H3
InChIKeyACUREMFHFRLKEL-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.41
Rot. Bonds6

About 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine

1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine (PubChem CID 17276910) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
PubChem CID17276910
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
SMILESCCn1ncc(CN(C)Cn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C12H18N6O2/c1-4-17-10(2)11(5-14-17)7-15(3)9-16-8-12(6-13-16)18(19)20/h5-6,8H,4,7,9H2,1-3H3
InChIKeyACUREMFHFRLKEL-UHFFFAOYSA-N
XLogP1.41
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.41
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 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine (CID 17276910) is 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine is CCn1ncc(CN(C)Cn2cc([N+](=O)[O-])cn2)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The InChIKey is ACUREMFHFRLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-17-10(2)11(5-14-17)7-15(3)9-16-8-12(6-13-16)18(19)20/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine has a molecular weight of 278.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine is sourced from PubChem (CID 17276910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).