[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C24H22N4O3S — CID 31275419

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1
InChIInChI=1S/C24H22N4O3S/c1-16-22(17(2)28(26-16)21-12-8-5-9-13-21)23(30)31-14-19-15-32-24(25-19)27(18(3)29)20-10-6-4-7-11-20/h4-13,15H,14H2,1-3H3
InChIKeyWQFWGAYPCGJYKQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.99
Rot. Bonds6

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 31275419) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID31275419
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1
InChIInChI=1S/C24H22N4O3S/c1-16-22(17(2)28(26-16)21-12-8-5-9-13-21)23(30)31-14-19-15-32-24(25-19)27(18(3)29)20-10-6-4-7-11-20/h4-13,15H,14H2,1-3H3
InChIKeyWQFWGAYPCGJYKQ-UHFFFAOYSA-N
XLogP4.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 27191675
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 39939448
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 31275419) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is WQFWGAYPCGJYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-22(17(2)28(26-16)21-12-8-5-9-13-21)23(30)31-14-19-15-32-24(25-19)27(18(3)29)20-10-6-4-7-11-20/h4-13,15H,14H2,1-3H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 31275419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).