[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone

C17H14ClN3O2 — CID 3639099

IUPAC[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-n2ncc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-14-8-6-13(7-9-14)21-17(19)15(10-20-21)16(22)11-2-4-12(18)5-3-11/h2-10H,19H2,1H3
InChIKeyXYIJESCFDQIUBE-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.35
Rot. Bonds4

About [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone

[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone (PubChem CID 3639099) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
PubChem CID3639099
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-n2ncc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-14-8-6-13(7-9-14)21-17(19)15(10-20-21)16(22)11-2-4-12(18)5-3-11/h2-10H,19H2,1H3
InChIKeyXYIJESCFDQIUBE-UHFFFAOYSA-N
XLogP3.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone (CID 3639099) is [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone is COc1ccc(-n2ncc(C(=O)c3ccc(Cl)cc3)c2N)cc1.
What is the InChIKey of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is XYIJESCFDQIUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-14-8-6-13(7-9-14)21-17(19)15(10-20-21)16(22)11-2-4-12(18)5-3-11/h2-10H,19H2,1H3.
What are the key properties of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone?
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 327.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 3639099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).