(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C12H10ClN3O3 — CID 800068

IUPAC(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H10ClN3O3/c1-7-5-8(2)15(14-7)12(17)9-3-4-11(16(18)19)10(13)6-9/h3-6H,1-2H3
InChIKeyCVGKDCLAKDUDSO-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.75
Rot. Bonds2

About (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 800068) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID800068
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H10ClN3O3/c1-7-5-8(2)15(14-7)12(17)9-3-4-11(16(18)19)10(13)6-9/h3-6H,1-2H3
InChIKeyCVGKDCLAKDUDSO-UHFFFAOYSA-N
XLogP2.75
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 800068) is (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is CVGKDCLAKDUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-7-5-8(2)15(14-7)12(17)9-3-4-11(16(18)19)10(13)6-9/h3-6H,1-2H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 279.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 800068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).