1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one

C25H31N5O3S — CID 22474583

IUPAC1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCCc1c(C(=O)N2CCN(C(=O)C(C)C)C(C)C2)cnn1-c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C25H31N5O3S/c1-6-22-20(24(32)28-11-12-29(17(4)14-28)23(31)16(2)3)13-26-30(22)25-27-21(15-34-25)18-7-9-19(33-5)10-8-18/h7-10,13,15-17H,6,11-12,14H2,1-5H3
InChIKeyWHTFZYMQFLYMGZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one

1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one (PubChem CID 22474583) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
PubChem CID22474583
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCCc1c(C(=O)N2CCN(C(=O)C(C)C)C(C)C2)cnn1-c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C25H31N5O3S/c1-6-22-20(24(32)28-11-12-29(17(4)14-28)23(31)16(2)3)13-26-30(22)25-27-21(15-34-25)18-7-9-19(33-5)10-8-18/h7-10,13,15-17H,6,11-12,14H2,1-5H3
InChIKeyWHTFZYMQFLYMGZ-UHFFFAOYSA-N
XLogP3.90
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one (CID 22474583) is 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one is CCc1c(C(=O)N2CCN(C(=O)C(C)C)C(C)C2)cnn1-c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is WHTFZYMQFLYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-6-22-20(24(32)28-11-12-29(17(4)14-28)23(31)16(2)3)13-26-30(22)25-27-21(15-34-25)18-7-9-19(33-5)10-8-18/h7-10,13,15-17H,6,11-12,14H2,1-5H3.
What are the key properties of 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 481.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 22474583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).