1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine

C9H14N4O2 — CID 103080103

IUPAC1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
SMILESC=CCC(C)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O2/c1-4-5-7(2)10-9-8(13(14)15)6-12(3)11-9/h4,6-7H,1,5H2,2-3H3,(H,10,11)
InChIKeyWVYRQELZDPQDKY-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.70
Rot. Bonds5

About 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine

1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine (PubChem CID 103080103) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
PubChem CID103080103
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
SMILESC=CCC(C)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O2/c1-4-5-7(2)10-9-8(13(14)15)6-12(3)11-9/h4,6-7H,1,5H2,2-3H3,(H,10,11)
InChIKeyWVYRQELZDPQDKY-UHFFFAOYSA-N
XLogP1.70
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylpropan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079936
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 97182074
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907
4,4-dimethyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]pentanoic acid
CID 103079414
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
4-methyl-1-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-2-ol
CID 107153465
4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
CID 103591884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine (CID 103080103) is 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine is C=CCC(C)Nc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine?
The InChIKey is WVYRQELZDPQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-4-5-7(2)10-9-8(13(14)15)6-12(3)11-9/h4,6-7H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine?
1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine has a molecular weight of 210.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine is sourced from PubChem (CID 103080103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).