(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone

C13H13ClN2O — CID 22747496

IUPAC(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone
SMILESCCn1nc(C)c(C(=O)c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-3-16-13(14)11(9(2)15-16)12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyHCBRLSDVCIHAAJ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.10
Rot. Bonds3

About (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone

(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone (PubChem CID 22747496) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone
PubChem CID22747496
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone
SMILESCCn1nc(C)c(C(=O)c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-3-16-13(14)11(9(2)15-16)12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyHCBRLSDVCIHAAJ-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone?
The IUPAC name of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone (CID 22747496) is (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone.
What is the SMILES notation for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone?
The canonical SMILES for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone is CCn1nc(C)c(C(=O)c2ccccc2)c1Cl.
What is the InChIKey of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone?
The InChIKey is HCBRLSDVCIHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-16-13(14)11(9(2)15-16)12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone?
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone has a molecular weight of 248.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone is sourced from PubChem (CID 22747496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).