[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone

C17H13ClN2O3 — CID 805455

IUPAC[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-12-5-2-10(3-6-12)17(22)14-9-19-20-16(14)13-8-11(18)4-7-15(13)21/h2-9,21H,1H3,(H,19,20)
InChIKeyHDHLPBFVINFKNA-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.68
Rot. Bonds4

About [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone

[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 805455) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone
PubChem CID805455
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-12-5-2-10(3-6-12)17(22)14-9-19-20-16(14)13-8-11(18)4-7-15(13)21/h2-9,21H,1H3,(H,19,20)
InChIKeyHDHLPBFVINFKNA-UHFFFAOYSA-N
XLogP3.68
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone (CID 805455) is [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1.
What is the InChIKey of [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is HDHLPBFVINFKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-23-12-5-2-10(3-6-12)17(22)14-9-19-20-16(14)13-8-11(18)4-7-15(13)21/h2-9,21H,1H3,(H,19,20).
What are the key properties of [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone?
[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 328.76 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 805455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).