[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

C17H16ClFN4O2 — CID 164719051

IUPAC[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)O)cn1
InChIInChI=1S/C17H16ClFN4O2/c1-3-22-9-11(8-20-22)17(25)15-7-16(18)21-23(15)14-5-4-12(19)6-13(14)10(2)24/h4-10,24H,3H2,1-2H3
InChIKeyWMAVZHSPOWRNQM-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.17
Rot. Bonds5

About [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164719051) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164719051
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)O)cn1
InChIInChI=1S/C17H16ClFN4O2/c1-3-22-9-11(8-20-22)17(25)15-7-16(18)21-23(15)14-5-4-12(19)6-13(14)10(2)24/h4-10,24H,3H2,1-2H3
InChIKeyWMAVZHSPOWRNQM-UHFFFAOYSA-N
XLogP3.17
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164719051) is [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)O)cn1.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is WMAVZHSPOWRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-3-22-9-11(8-20-22)17(25)15-7-16(18)21-23(15)14-5-4-12(19)6-13(14)10(2)24/h4-10,24H,3H2,1-2H3.
What are the key properties of [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 362.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 164719051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).