1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide

C17H21F2N3O2 — CID 95627810

IUPAC1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2F)cn1
InChIInChI=1S/C17H21F2N3O2/c1-16(2,3)22-9-11(8-21-22)15(23)20-10-17(4,24)13-6-5-12(18)7-14(13)19/h5-9,24H,10H2,1-4H3,(H,20,23)/t17-/m1/s1
InChIKeyBSIGNGBWVLVFQM-QGZVFWFLSA-N
MW337.37 g/mol
LogP2.55
Rot. Bonds4

About 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide

1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide (PubChem CID 95627810) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
PubChem CID95627810
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2F)cn1
InChIInChI=1S/C17H21F2N3O2/c1-16(2,3)22-9-11(8-21-22)15(23)20-10-17(4,24)13-6-5-12(18)7-14(13)19/h5-9,24H,10H2,1-4H3,(H,20,23)/t17-/m1/s1
InChIKeyBSIGNGBWVLVFQM-QGZVFWFLSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]benzamide
CID 96549083
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-6-ethoxypyridine-3-carboxamide
CID 111335304
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-hydroxy-4-methylbenzamide
CID 110014829
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-[(dimethylamino)methyl]benzamide
CID 111335508
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 95320611
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111334591
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazole-4-carboxamide
CID 111335295
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-6-methylpyridine-2-carboxamide
CID 95627816
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 111519728
2-(4-chlorophenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]acetamide
CID 111335471
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 111335377

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide (CID 95627810) is 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2F)cn1.
What is the InChIKey of 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide?
The InChIKey is BSIGNGBWVLVFQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-16(2,3)22-9-11(8-21-22)15(23)20-10-17(4,24)13-6-5-12(18)7-14(13)19/h5-9,24H,10H2,1-4H3,(H,20,23)/t17-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide has a molecular weight of 337.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide is sourced from PubChem (CID 95627810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).