1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole

C13H14ClN3O2 — CID 698172

IUPAC1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@@H](C[N+](=O)[O-])c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O2/c1-9-6-10(2)17(15-9)13(8-16(18)19)11-4-3-5-12(14)7-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1
InChIKeyMKPCVRNXIDTMAC-ZDUSSCGKSA-N
MW279.73 g/mol
LogP3.02
Rot. Bonds4

About 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole

1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole (PubChem CID 698172) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
PubChem CID698172
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@@H](C[N+](=O)[O-])c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O2/c1-9-6-10(2)17(15-9)13(8-16(18)19)11-4-3-5-12(14)7-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1
InChIKeyMKPCVRNXIDTMAC-ZDUSSCGKSA-N
XLogP3.02
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.02
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-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole
CID 698192
3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
CID 154581442
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
[1-(3-chlorophenyl)-2-nitroethoxy]-triethylsilane
CID 22021350
(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one
CID 71546621
1-[1-(3-chlorophenyl)propyl]-4-methylpyrazol-5-amine
CID 43148085
2-(2-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 55022519
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
3-(3-chlorophenyl)-3-(2,5-dimethylpyrrol-1-yl)propan-1-ol
CID 5179624
1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine
CID 134119458
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]benzenesulfonamide
CID 122265766
1-(3-chlorophenyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]ethanamine
CID 166190511

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole (CID 698172) is 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole is Cc1cc(C)n([C@@H](C[N+](=O)[O-])c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The InChIKey is MKPCVRNXIDTMAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-6-10(2)17(15-9)13(8-16(18)19)11-4-3-5-12(14)7-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 698172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).