5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide

C19H22F2N4O2 — CID 123530965

IUPAC5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
SMILESC=CC(F)(F)COc1ccc(-c2nn(C3CC(C)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C19H22F2N4O2/c1-3-19(20,21)10-27-14-6-4-12(5-7-14)16-15(18(23)26)17(22)25(24-16)13-8-11(2)9-13/h3-7,11,13H,1,8-10,22H2,2H3,(H2,23,26)
InChIKeyASFYSEZDOLKJPH-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.40
Rot. Bonds7

About 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide

5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide (PubChem CID 123530965) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
PubChem CID123530965
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
SMILESC=CC(F)(F)COc1ccc(-c2nn(C3CC(C)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C19H22F2N4O2/c1-3-19(20,21)10-27-14-6-4-12(5-7-14)16-15(18(23)26)17(22)25(24-16)13-8-11(2)9-13/h3-7,11,13H,1,8-10,22H2,2H3,(H2,23,26)
InChIKeyASFYSEZDOLKJPH-UHFFFAOYSA-N
XLogP3.40
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73052589
5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73051468
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;methane
CID 144571814
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;bis(5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide)
CID 161052511
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 144571822
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 73051626
5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal
CID 144571820
5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 123581302

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide (CID 123530965) is 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide is C=CC(F)(F)COc1ccc(-c2nn(C3CC(C)C3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide?
The InChIKey is ASFYSEZDOLKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-3-19(20,21)10-27-14-6-4-12(5-7-14)16-15(18(23)26)17(22)25(24-16)13-8-11(2)9-13/h3-7,11,13H,1,8-10,22H2,2H3,(H2,23,26).
What are the key properties of 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide?
5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123530965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).