1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole

C13H14ClN3O2 — CID 61226749

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(Cc2cc([N+](=O)[O-])ccc2Cl)c(C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)7-11-6-12(17(18)19)4-5-13(11)14/h4-6H,7H2,1-3H3
InChIKeyBUOLNEXQJZMDTM-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.42
Rot. Bonds3

About 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole

1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole (PubChem CID 61226749) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
PubChem CID61226749
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(Cc2cc([N+](=O)[O-])ccc2Cl)c(C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)7-11-6-12(17(18)19)4-5-13(11)14/h4-6H,7H2,1-3H3
InChIKeyBUOLNEXQJZMDTM-UHFFFAOYSA-N
XLogP3.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.42
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

3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339788
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 29200340
1-[(2-chloro-5-nitrophenyl)methyl]indazole
CID 62140370
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855271
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole (CID 61226749) is 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole is Cc1nn(Cc2cc([N+](=O)[O-])ccc2Cl)c(C)c1C.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole?
The InChIKey is BUOLNEXQJZMDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)7-11-6-12(17(18)19)4-5-13(11)14/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole?
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole is sourced from PubChem (CID 61226749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).