N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C14H11F2N7OS — CID 165129895

IUPACN-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C#N)n1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(C(F)F)n1
InChIInChI=1S/C14H11F2N7OS/c1-7(2-17)23-5-9(11(22-23)12(15)16)20-13(24)10-6-25-14(21-10)8-3-18-19-4-8/h3-7,12H,1H3,(H,18,19)(H,20,24)
InChIKeyBHGXBOXXTMNNAA-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.00
Rot. Bonds5

About N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 165129895) has the molecular formula C14H11F2N7OS and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID165129895
Molecular FormulaC14H11F2N7OS
Molecular Weight363.35 g/mol
Exact Mass363.07
IUPAC NameN-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C#N)n1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(C(F)F)n1
InChIInChI=1S/C14H11F2N7OS/c1-7(2-17)23-5-9(11(22-23)12(15)16)20-13(24)10-6-25-14(21-10)8-3-18-19-4-8/h3-7,12H,1H3,(H,18,19)(H,20,24)
InChIKeyBHGXBOXXTMNNAA-UHFFFAOYSA-N
XLogP3.00
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 165129895) is N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is CC(C#N)n1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(C(F)F)n1.
What is the InChIKey of N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is BHGXBOXXTMNNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N7OS/c1-7(2-17)23-5-9(11(22-23)12(15)16)20-13(24)10-6-25-14(21-10)8-3-18-19-4-8/h3-7,12H,1H3,(H,18,19)(H,20,24).
What are the key properties of N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyanoethyl)-3-(difluoromethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165129895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).