1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone

C24H32N6O2S — CID 90047635

IUPAC1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CC1C(=O)N1CCSC1
InChIInChI=1S/C24H32N6O2S/c1-18-14-23(30(25-18)20-6-4-3-5-7-20)27-10-8-26(9-11-27)21-15-22(29(16-21)19(2)31)24(32)28-12-13-33-17-28/h3-7,14,21-22H,8-13,15-17H2,1-2H3
InChIKeyKBTMGBKNAHXQLN-UHFFFAOYSA-N
MW468.63 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone

1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 90047635) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID90047635
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CC1C(=O)N1CCSC1
InChIInChI=1S/C24H32N6O2S/c1-18-14-23(30(25-18)20-6-4-3-5-7-20)27-10-8-26(9-11-27)21-15-22(29(16-21)19(2)31)24(32)28-12-13-33-17-28/h3-7,14,21-22H,8-13,15-17H2,1-2H3
InChIKeyKBTMGBKNAHXQLN-UHFFFAOYSA-N
XLogP1.83
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone (CID 90047635) is 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CC1C(=O)N1CCSC1.
What is the InChIKey of 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is KBTMGBKNAHXQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-18-14-23(30(25-18)20-6-4-3-5-7-20)27-10-8-26(9-11-27)21-15-22(29(16-21)19(2)31)24(32)28-12-13-33-17-28/h3-7,14,21-22H,8-13,15-17H2,1-2H3.
What are the key properties of 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone?
1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 468.63 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90047635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).