2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide

C24H21N5O3S — CID 4593175

IUPAC2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(C(c4ccccc4)C(C#N)C(N)=O)c3=O)n2)cc1
InChIInChI=1S/C24H21N5O3S/c1-14-20(21(18(12-25)22(26)30)16-6-4-3-5-7-16)23(31)29(28-14)24-27-19(13-33-24)15-8-10-17(32-2)11-9-15/h3-11,13,18,21,28H,1-2H3,(H2,26,30)
InChIKeySTVVMQJSKLQUPQ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.36
Rot. Bonds7

About 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide

2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide (PubChem CID 4593175) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide
PubChem CID4593175
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(C(c4ccccc4)C(C#N)C(N)=O)c3=O)n2)cc1
InChIInChI=1S/C24H21N5O3S/c1-14-20(21(18(12-25)22(26)30)16-6-4-3-5-7-16)23(31)29(28-14)24-27-19(13-33-24)15-8-10-17(32-2)11-9-15/h3-11,13,18,21,28H,1-2H3,(H2,26,30)
InChIKeySTVVMQJSKLQUPQ-UHFFFAOYSA-N
XLogP3.36
TPSA126.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide?
The IUPAC name of 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide (CID 4593175) is 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide?
The canonical SMILES for 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide is COc1ccc(-c2csc(-n3[nH]c(C)c(C(c4ccccc4)C(C#N)C(N)=O)c3=O)n2)cc1.
What is the InChIKey of 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide?
The InChIKey is STVVMQJSKLQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-14-20(21(18(12-25)22(26)30)16-6-4-3-5-7-16)23(31)29(28-14)24-27-19(13-33-24)15-8-10-17(32-2)11-9-15/h3-11,13,18,21,28H,1-2H3,(H2,26,30).
What are the key properties of 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide?
2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide has a molecular weight of 459.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 4593175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).