2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide

C17H13BrClN5OS — CID 70656082

IUPAC2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(Br)n1
InChIInChI=1S/C17H13BrClN5OS/c1-10(21-16(25)15-9-26-17(18)22-15)8-24-5-4-14(23-24)11-2-3-12(7-20)13(19)6-11/h2-6,9-10H,8H2,1H3,(H,21,25)
InChIKeyCBTPVTMADRLCLZ-UHFFFAOYSA-N
MW450.75 g/mol
LogP4.11
Rot. Bonds5

About 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide

2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70656082) has the molecular formula C17H13BrClN5OS and a molecular weight of 450.75 g/mol. Its IUPAC name is 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID70656082
Molecular FormulaC17H13BrClN5OS
Molecular Weight450.75 g/mol
Exact Mass448.97
IUPAC Name2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(Br)n1
InChIInChI=1S/C17H13BrClN5OS/c1-10(21-16(25)15-9-26-17(18)22-15)8-24-5-4-14(23-24)11-2-3-12(7-20)13(19)6-11/h2-6,9-10H,8H2,1H3,(H,21,25)
InChIKeyCBTPVTMADRLCLZ-UHFFFAOYSA-N
XLogP4.11
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 67172695
ethyl 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-ylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 77235519
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 52920064
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 70656315
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[2-(oxan-2-yl)pyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 70656001

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide (CID 70656082) is 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(Br)n1.
What is the InChIKey of 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CBTPVTMADRLCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN5OS/c1-10(21-16(25)15-9-26-17(18)22-15)8-24-5-4-14(23-24)11-2-3-12(7-20)13(19)6-11/h2-6,9-10H,8H2,1H3,(H,21,25).
What are the key properties of 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide?
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 450.75 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70656082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).