1-[(4-ethylphenyl)methyl]-3-nitropyrazole

C12H13N3O2 — CID 118560160

IUPAC1-[(4-ethylphenyl)methyl]-3-nitropyrazole
SMILESCCc1ccc(Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-10-3-5-11(6-4-10)9-14-8-7-12(13-14)15(16)17/h3-8H,2,9H2,1H3
InChIKeyAUWDJDHARYDDNW-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.40
Rot. Bonds4

About 1-[(4-ethylphenyl)methyl]-3-nitropyrazole

1-[(4-ethylphenyl)methyl]-3-nitropyrazole (PubChem CID 118560160) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3-nitropyrazole
PubChem CID118560160
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[(4-ethylphenyl)methyl]-3-nitropyrazole
SMILESCCc1ccc(Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-10-3-5-11(6-4-10)9-14-8-7-12(13-14)15(16)17/h3-8H,2,9H2,1H3
InChIKeyAUWDJDHARYDDNW-UHFFFAOYSA-N
XLogP2.40
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
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

4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
1-(bromomethyl)-3-nitropyrazole
CID 58266069
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
1-heptyl-3-nitropyrazole
CID 50999822
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
1-(2-ethoxyethyl)-3-nitropyrazole
CID 50999538
2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 79764095
1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
CID 62025115
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3-nitropyrazole?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3-nitropyrazole (CID 118560160) is 1-[(4-ethylphenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3-nitropyrazole is CCc1ccc(Cn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3-nitropyrazole?
The InChIKey is AUWDJDHARYDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-10-3-5-11(6-4-10)9-14-8-7-12(13-14)15(16)17/h3-8H,2,9H2,1H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-3-nitropyrazole?
1-[(4-ethylphenyl)methyl]-3-nitropyrazole has a molecular weight of 231.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 118560160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).