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

C12H9Cl2N3O3 — CID 603511

IUPAC(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H9Cl2N3O3/c1-6-11(14)7(2)16(15-6)12(18)8-3-4-9(13)10(5-8)17(19)20/h3-5H,1-2H3
InChIKeyWLTFOPHHGYGZPN-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.40
Rot. Bonds2

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

(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone (PubChem CID 603511) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
PubChem CID603511
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H9Cl2N3O3/c1-6-11(14)7(2)16(15-6)12(18)8-3-4-9(13)10(5-8)17(19)20/h3-5H,1-2H3
InChIKeyWLTFOPHHGYGZPN-UHFFFAOYSA-N
XLogP3.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.40
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 (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone (CID 603511) is (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone is Cc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is WLTFOPHHGYGZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-6-11(14)7(2)16(15-6)12(18)8-3-4-9(13)10(5-8)17(19)20/h3-5H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 314.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylpyrazol-1-yl)-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 603511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).