(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone

C13H12BrClN2O2 — CID 107996757

IUPAC(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
SMILESCCn1ncc(OC)c1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O2/c1-3-17-12(11(19-2)7-16-17)13(18)9-5-4-8(15)6-10(9)14/h4-7H,3H2,1-2H3
InChIKeyMFDIJXWBIHABFZ-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.56
Rot. Bonds4

About (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone

(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone (PubChem CID 107996757) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
PubChem CID107996757
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Name(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
SMILESCCn1ncc(OC)c1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O2/c1-3-17-12(11(19-2)7-16-17)13(18)9-5-4-8(15)6-10(9)14/h4-7H,3H2,1-2H3
InChIKeyMFDIJXWBIHABFZ-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 115810197
(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 107996691
(1-ethyl-4-methoxypyrazol-5-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115810306
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107996709
(5-chloro-2-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810975
(4-chloro-1-ethylpyrazol-5-yl)-(2,4-dibromophenyl)methanone
CID 114019163
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone
CID 115803500
(3,5-dichloro-2-pyridinyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 114641511
(1-ethyl-4-methoxypyrazol-5-yl)-(2-methylfuran-3-yl)methanone
CID 114642420
(2,4-dibromophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 107944797
(5-bromothiophen-3-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 105133000
(4-chloro-1-ethylpyrazol-5-yl)-(2-methoxyphenyl)methanone
CID 57214416

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone (CID 107996757) is (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone is CCn1ncc(OC)c1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone?
The InChIKey is MFDIJXWBIHABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-3-17-12(11(19-2)7-16-17)13(18)9-5-4-8(15)6-10(9)14/h4-7H,3H2,1-2H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone?
(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone has a molecular weight of 343.61 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone is sourced from PubChem (CID 107996757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).