(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C13H12ClN3O4 — CID 26099907

IUPAC(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)21-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3
InChIKeyFRVYVEZGHXMTCX-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.67
Rot. Bonds4

About (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 26099907) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID26099907
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)21-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3
InChIKeyFRVYVEZGHXMTCX-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 26099907) is (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)Oc2cccc(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is FRVYVEZGHXMTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)21-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3.
What are the key properties of (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 309.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 26099907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).