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

C16H14ClFN4O2 — CID 164719468

IUPAC[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1
InChIInChI=1S/C16H14ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,23H,2,9H2,1H3
InChIKeyWWJVSKFWXNWNTC-UHFFFAOYSA-N
MW348.77 g/mol
LogP2.60
Rot. Bonds5

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

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164719468) has the molecular formula C16H14ClFN4O2 and a molecular weight of 348.77 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164719468
Molecular FormulaC16H14ClFN4O2
Molecular Weight348.77 g/mol
Exact Mass348.08
IUPAC Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1
InChIInChI=1S/C16H14ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,23H,2,9H2,1H3
InChIKeyWWJVSKFWXNWNTC-UHFFFAOYSA-N
XLogP2.60
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.60
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-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164719468) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is WWJVSKFWXNWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,23H,2,9H2,1H3.
What are the key properties of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 348.77 g/mol, XLogP of 2.60, 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-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 164719468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).