N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide

C19H18Cl2F2N4OS — CID 123930407

IUPACN-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C19H18Cl2F2N4OS/c1-3-10(2)7-16(28)25-19-24-9-15(29-19)14-8-13(18(22)23)26-27(14)17-11(20)5-4-6-12(17)21/h4-6,8-10,18H,3,7H2,1-2H3,(H,24,25,28)
InChIKeyKEZFRLRIGVSWFP-UHFFFAOYSA-N
MW459.35 g/mol
LogP6.61
Rot. Bonds7

About N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide

N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide (PubChem CID 123930407) has the molecular formula C19H18Cl2F2N4OS and a molecular weight of 459.35 g/mol. Its IUPAC name is N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide
PubChem CID123930407
Molecular FormulaC19H18Cl2F2N4OS
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC NameN-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C19H18Cl2F2N4OS/c1-3-10(2)7-16(28)25-19-24-9-15(29-19)14-8-13(18(22)23)26-27(14)17-11(20)5-4-6-12(17)21/h4-6,8-10,18H,3,7H2,1-2H3,(H,24,25,28)
InChIKeyKEZFRLRIGVSWFP-UHFFFAOYSA-N
XLogP6.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide?
The IUPAC name of N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide (CID 123930407) is N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide is CCC(C)CC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1.
What is the InChIKey of N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide?
The InChIKey is KEZFRLRIGVSWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2N4OS/c1-3-10(2)7-16(28)25-19-24-9-15(29-19)14-8-13(18(22)23)26-27(14)17-11(20)5-4-6-12(17)21/h4-6,8-10,18H,3,7H2,1-2H3,(H,24,25,28).
What are the key properties of N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide?
N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide has a molecular weight of 459.35 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 123930407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).