N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C18H19FN4OS — CID 134144776

IUPACN-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C18H19FN4OS/c1-12(2)8-16-15(11-23(22-16)18-20-6-7-25-18)17(24)21-10-13-4-3-5-14(19)9-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,24)
InChIKeyZSJUOTMDGGMSBA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.60
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 134144776) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID134144776
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C18H19FN4OS/c1-12(2)8-16-15(11-23(22-16)18-20-6-7-25-18)17(24)21-10-13-4-3-5-14(19)9-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,24)
InChIKeyZSJUOTMDGGMSBA-UHFFFAOYSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 134144776) is N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is CC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is ZSJUOTMDGGMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-12(2)8-16-15(11-23(22-16)18-20-6-7-25-18)17(24)21-10-13-4-3-5-14(19)9-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,24).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134144776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).