(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone

C13H12Cl2N2O3 — CID 15052556

IUPAC(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESCOc1c(C(=O)c2ccnn2C)cc(Cl)c(Cl)c1OC
InChIInChI=1S/C13H12Cl2N2O3/c1-17-9(4-5-16-17)11(18)7-6-8(14)10(15)13(20-3)12(7)19-2/h4-6H,1-3H3
InChIKeyHCJWTPCZKRZWNP-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.98
Rot. Bonds4

About (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone

(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 15052556) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone
PubChem CID15052556
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESCOc1c(C(=O)c2ccnn2C)cc(Cl)c(Cl)c1OC
InChIInChI=1S/C13H12Cl2N2O3/c1-17-9(4-5-16-17)11(18)7-6-8(14)10(15)13(20-3)12(7)19-2/h4-6H,1-3H3
InChIKeyHCJWTPCZKRZWNP-UHFFFAOYSA-N
XLogP2.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone (CID 15052556) is (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone is COc1c(C(=O)c2ccnn2C)cc(Cl)c(Cl)c1OC.
What is the InChIKey of (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is HCJWTPCZKRZWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-17-9(4-5-16-17)11(18)7-6-8(14)10(15)13(20-3)12(7)19-2/h4-6H,1-3H3.
What are the key properties of (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
(4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 315.16 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-2,3-dimethoxyphenyl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 15052556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).