(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C22H23ClN4O4S — CID 649580

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-16-20(21(23)27(24-16)17-6-4-3-5-7-17)22(28)25-12-14-26(15-13-25)32(29,30)19-10-8-18(31-2)9-11-19/h3-11H,12-15H2,1-2H3
InChIKeyYMAIFZYAQRVVEO-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.99
Rot. Bonds5

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 649580) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID649580
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-16-20(21(23)27(24-16)17-6-4-3-5-7-17)22(28)25-12-14-26(15-13-25)32(29,30)19-10-8-18(31-2)9-11-19/h3-11H,12-15H2,1-2H3
InChIKeyYMAIFZYAQRVVEO-UHFFFAOYSA-N
XLogP2.99
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 649580) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YMAIFZYAQRVVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-16-20(21(23)27(24-16)17-6-4-3-5-7-17)22(28)25-12-14-26(15-13-25)32(29,30)19-10-8-18(31-2)9-11-19/h3-11H,12-15H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 474.97 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).