4-nitro-5-pentan-2-yl-1H-pyrazole

C8H13N3O2 — CID 165474911

IUPAC4-nitro-5-pentan-2-yl-1H-pyrazole
SMILESCCCC(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-3-4-6(2)8-7(11(12)13)5-9-10-8/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyNEEKJANTGQCPGA-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.22
Rot. Bonds4

About 4-nitro-5-pentan-2-yl-1H-pyrazole

4-nitro-5-pentan-2-yl-1H-pyrazole (PubChem CID 165474911) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-nitro-5-pentan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-pentan-2-yl-1H-pyrazole
PubChem CID165474911
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-nitro-5-pentan-2-yl-1H-pyrazole
SMILESCCCC(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-3-4-6(2)8-7(11(12)13)5-9-10-8/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyNEEKJANTGQCPGA-UHFFFAOYSA-N
XLogP2.22
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[methyl-[1-(4-nitro-1H-pyrazol-5-yl)ethyl]amino]ethanol
CID 90010714
5-chloro-4-nitro-1H-pyrazole
CID 18769507
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
N-butan-2-yl-5-nitro-1H-pyrazol-4-amine
CID 82238073
tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate
CID 164663900
4-(2-methoxypropyl)-5-nitro-1H-indazole
CID 174745244
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
5-(cyclopropylmethyl)-4-nitro-1H-pyrazole
CID 67449759
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
N-[1-(2-ethylpyrazol-3-yl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479705
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19479562
4-nitro-6-propan-2-yl-1H-indazole
CID 24729319

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-pentan-2-yl-1H-pyrazole?
The IUPAC name of 4-nitro-5-pentan-2-yl-1H-pyrazole (CID 165474911) is 4-nitro-5-pentan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-pentan-2-yl-1H-pyrazole?
The canonical SMILES for 4-nitro-5-pentan-2-yl-1H-pyrazole is CCCC(C)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-pentan-2-yl-1H-pyrazole?
The InChIKey is NEEKJANTGQCPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-6(2)8-7(11(12)13)5-9-10-8/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-nitro-5-pentan-2-yl-1H-pyrazole?
4-nitro-5-pentan-2-yl-1H-pyrazole has a molecular weight of 183.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-pentan-2-yl-1H-pyrazole is sourced from PubChem (CID 165474911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).