[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C25H25N5O4S — CID 46488983

IUPAC[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)CC2)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-20-8-10-21(11-9-20)35(32,33)29-16-14-28(15-17-29)25(31)22-18-27-30-23(12-13-26-24(22)30)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3
InChIKeyDHUBFLCETLPGOA-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.94
Rot. Bonds6

About [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 46488983) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID46488983
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)CC2)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-20-8-10-21(11-9-20)35(32,33)29-16-14-28(15-17-29)25(31)22-18-27-30-23(12-13-26-24(22)30)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3
InChIKeyDHUBFLCETLPGOA-UHFFFAOYSA-N
XLogP2.94
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 46488983) is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)CC2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is DHUBFLCETLPGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-2-34-20-8-10-21(11-9-20)35(32,33)29-16-14-28(15-17-29)25(31)22-18-27-30-23(12-13-26-24(22)30)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3.
What are the key properties of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 491.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 46488983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).