2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide

C15H11ClFN5O2S — CID 167960017

IUPAC2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2csc(-c3ccc(F)c(Cl)c3)n2)n[nH]1
InChIInChI=1S/C15H11ClFN5O2S/c1-18-13(23)10-5-12(22-21-10)20-14(24)11-6-25-15(19-11)7-2-3-9(17)8(16)4-7/h2-6H,1H3,(H,18,23)(H2,20,21,22,24)
InChIKeyWCSQGYSTOBBAMG-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.94
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide

2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 167960017) has the molecular formula C15H11ClFN5O2S and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID167960017
Molecular FormulaC15H11ClFN5O2S
Molecular Weight379.80 g/mol
Exact Mass379.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2csc(-c3ccc(F)c(Cl)c3)n2)n[nH]1
InChIInChI=1S/C15H11ClFN5O2S/c1-18-13(23)10-5-12(22-21-10)20-14(24)11-6-25-15(19-11)7-2-3-9(17)8(16)4-7/h2-6H,1H3,(H,18,23)(H2,20,21,22,24)
InChIKeyWCSQGYSTOBBAMG-UHFFFAOYSA-N
XLogP2.94
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide (CID 167960017) is 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide is CNC(=O)c1cc(NC(=O)c2csc(-c3ccc(F)c(Cl)c3)n2)n[nH]1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WCSQGYSTOBBAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O2S/c1-18-13(23)10-5-12(22-21-10)20-14(24)11-6-25-15(19-11)7-2-3-9(17)8(16)4-7/h2-6H,1H3,(H,18,23)(H2,20,21,22,24).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide?
2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 379.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167960017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).