N-butan-2-yl-5-nitro-1H-pyrazol-4-amine

C7H12N4O2 — CID 82238073

IUPACN-butan-2-yl-5-nitro-1H-pyrazol-4-amine
SMILESCCC(C)Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2/c1-3-5(2)9-6-4-8-10-7(6)11(12)13/h4-5,9H,3H2,1-2H3,(H,8,10)
InChIKeyKPRDSPVZPVVCGH-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.53
Rot. Bonds4

About N-butan-2-yl-5-nitro-1H-pyrazol-4-amine

N-butan-2-yl-5-nitro-1H-pyrazol-4-amine (PubChem CID 82238073) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is N-butan-2-yl-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-nitro-1H-pyrazol-4-amine
PubChem CID82238073
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC NameN-butan-2-yl-5-nitro-1H-pyrazol-4-amine
SMILESCCC(C)Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2/c1-3-5(2)9-6-4-8-10-7(6)11(12)13/h4-5,9H,3H2,1-2H3,(H,8,10)
InChIKeyKPRDSPVZPVVCGH-UHFFFAOYSA-N
XLogP1.53
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(5-nitro-1H-pyrazol-4-yl)amino]propan-1-ol
CID 82238092
1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
CID 114995608
5-nitro-N-(1-pyridin-4-ylethyl)-1H-pyrazol-4-amine
CID 114993640
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
CID 54954319
N-(4-ethylcyclohexyl)-5-nitro-1H-pyrazol-4-amine
CID 54955181
N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
N-cyclopropyl-N'-(5-nitro-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 115001791
N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
CID 114988005
N-(2-ethylcyclohexyl)-5-nitro-1H-pyrazol-4-amine
CID 54955889
ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
CID 114988498
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 114989818
5-nitro-N-(2-piperidin-1-ylethyl)-1H-pyrazol-4-amine
CID 54967766

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-butan-2-yl-5-nitro-1H-pyrazol-4-amine (CID 82238073) is N-butan-2-yl-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-butan-2-yl-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-butan-2-yl-5-nitro-1H-pyrazol-4-amine is CCC(C)Nc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-nitro-1H-pyrazol-4-amine?
The InChIKey is KPRDSPVZPVVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-5(2)9-6-4-8-10-7(6)11(12)13/h4-5,9H,3H2,1-2H3,(H,8,10).
What are the key properties of N-butan-2-yl-5-nitro-1H-pyrazol-4-amine?
N-butan-2-yl-5-nitro-1H-pyrazol-4-amine has a molecular weight of 184.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 82238073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).