N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

C20H22F2N4OS — CID 86948368

IUPACN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H22F2N4OS/c1-20(2,3)16-11-28-17(24-16)7-8-23-19(27)14-10-26(4)25-18(14)13-6-5-12(21)9-15(13)22/h5-6,9-11H,7-8H2,1-4H3,(H,23,27)
InChIKeyVFKYZCSUBCHFTF-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.09
Rot. Bonds5

About N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 86948368) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID86948368
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H22F2N4OS/c1-20(2,3)16-11-28-17(24-16)7-8-23-19(27)14-10-26(4)25-18(14)13-6-5-12(21)9-15(13)22/h5-6,9-11H,7-8H2,1-4H3,(H,23,27)
InChIKeyVFKYZCSUBCHFTF-UHFFFAOYSA-N
XLogP4.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179
3-(2,4-difluorophenyl)-1-methyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-carboxamide
CID 86949236
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 71878942
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (CID 86948368) is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is VFKYZCSUBCHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4OS/c1-20(2,3)16-11-28-17(24-16)7-8-23-19(27)14-10-26(4)25-18(14)13-6-5-12(21)9-15(13)22/h5-6,9-11H,7-8H2,1-4H3,(H,23,27).
What are the key properties of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86948368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).