3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole

C14H17N3O2 — CID 698192

IUPAC3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole
SMILESCc1ccc([C@@H](C[N+](=O)[O-])n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O2/c1-10-4-6-13(7-5-10)14(9-16(18)19)17-12(3)8-11(2)15-17/h4-8,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyTYYALHMLOJAUQA-CQSZACIVSA-N
MW259.31 g/mol
LogP2.67
Rot. Bonds4

About 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole

3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole (PubChem CID 698192) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole
PubChem CID698192
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole
SMILESCc1ccc([C@@H](C[N+](=O)[O-])n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O2/c1-10-4-6-13(7-5-10)14(9-16(18)19)17-12(3)8-11(2)15-17/h4-8,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyTYYALHMLOJAUQA-CQSZACIVSA-N
XLogP2.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.67
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

3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
CID 154581442
1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
CID 698172
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19538791
5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole
CID 121399208
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
CID 122264826
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(4-methylphenyl)propan-1-amine
CID 115706617
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 122265561
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole (CID 698192) is 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole is Cc1ccc([C@@H](C[N+](=O)[O-])n2nc(C)cc2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole?
The InChIKey is TYYALHMLOJAUQA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-4-6-13(7-5-10)14(9-16(18)19)17-12(3)8-11(2)15-17/h4-8,14H,9H2,1-3H3/t14-/m1/s1.
What are the key properties of 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole?
3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole has a molecular weight of 259.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole is sourced from PubChem (CID 698192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).