1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone

C24H24N4O2S — CID 22517112

IUPAC1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccccc3-4)CC2)cc1
InChIInChI=1S/C24H24N4O2S/c1-16(29)17-7-9-18(10-8-17)27-11-13-28(14-12-27)24(30)22-20-15-31-21-6-4-3-5-19(21)23(20)26(2)25-22/h3-10H,11-15H2,1-2H3
InChIKeyLMHCXRPKUUYQIB-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.86
Rot. Bonds3

About 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 22517112) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID22517112
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccccc3-4)CC2)cc1
InChIInChI=1S/C24H24N4O2S/c1-16(29)17-7-9-18(10-8-17)27-11-13-28(14-12-27)24(30)22-20-15-31-21-6-4-3-5-19(21)23(20)26(2)25-22/h3-10H,11-15H2,1-2H3
InChIKeyLMHCXRPKUUYQIB-UHFFFAOYSA-N
XLogP3.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 22517112) is 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccccc3-4)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is LMHCXRPKUUYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16(29)17-7-9-18(10-8-17)27-11-13-28(14-12-27)24(30)22-20-15-31-21-6-4-3-5-19(21)23(20)26(2)25-22/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 432.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 22517112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).