ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate

C20H18ClN5O3S — CID 77235519

IUPACethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cs1
InChIInChI=1S/C20H18ClN5O3S/c1-3-29-20(28)19-24-17(11-30-19)18(27)23-12(2)10-26-7-6-16(25-26)13-4-5-14(9-22)15(21)8-13/h4-8,11-12H,3,10H2,1-2H3,(H,23,27)
InChIKeyQOCLXADDSZFTLB-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.53
Rot. Bonds7

About ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 77235519) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID77235519
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Nameethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cs1
InChIInChI=1S/C20H18ClN5O3S/c1-3-29-20(28)19-24-17(11-30-19)18(27)23-12(2)10-26-7-6-16(25-26)13-4-5-14(9-22)15(21)8-13/h4-8,11-12H,3,10H2,1-2H3,(H,23,27)
InChIKeyQOCLXADDSZFTLB-UHFFFAOYSA-N
XLogP3.53
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate (CID 77235519) is ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cs1.
What is the InChIKey of ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is QOCLXADDSZFTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-3-29-20(28)19-24-17(11-30-19)18(27)23-12(2)10-26-7-6-16(25-26)13-4-5-14(9-22)15(21)8-13/h4-8,11-12H,3,10H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 443.92 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 77235519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).