1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide

C20H25F2N3O — CID 87015995

IUPAC1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H25F2N3O/c1-12(15-10-14(21)8-9-16(15)22)24(5)19(26)17-11-18(13-6-7-13)25(23-17)20(2,3)4/h8-13H,6-7H2,1-5H3
InChIKeyXCRDDWJNXBNVFK-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.63
Rot. Bonds4

About 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide (PubChem CID 87015995) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide
PubChem CID87015995
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H25F2N3O/c1-12(15-10-14(21)8-9-16(15)22)24(5)19(26)17-11-18(13-6-7-13)25(23-17)20(2,3)4/h8-13H,6-7H2,1-5H3
InChIKeyXCRDDWJNXBNVFK-UHFFFAOYSA-N
XLogP4.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 119441384
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
1-tert-butyl-5-cyclopropyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 154834715
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 119051303
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
cis-(1S,3R)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124678581
trans-(1S,3S)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124515814
2-(2-aminoethyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621650
N-[1-(2,5-difluorophenyl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645773
N-(2-amino-2-oxoethyl)-1-tert-butyl-N-cyclopentyl-5-cyclopropylpyrazole-3-carboxamide
CID 56817946
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 129466151
N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 78852350

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide (CID 87015995) is 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide is CC(c1cc(F)ccc1F)N(C)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is XCRDDWJNXBNVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O/c1-12(15-10-14(21)8-9-16(15)22)24(5)19(26)17-11-18(13-6-7-13)25(23-17)20(2,3)4/h8-13H,6-7H2,1-5H3.
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 87015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).