[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C21H22FN3O2 — CID 67014080

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,27)11-10-13-4-3-5-15(12-13)19(26)17-18(24-25-20(17)23)14-6-8-16(22)9-7-14/h3-9,12,27H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyGYAPSQFJMRZJJL-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.73
Rot. Bonds6

About [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 67014080) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID67014080
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,27)11-10-13-4-3-5-15(12-13)19(26)17-18(24-25-20(17)23)14-6-8-16(22)9-7-14/h3-9,12,27H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyGYAPSQFJMRZJJL-UHFFFAOYSA-N
XLogP3.73
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
CID 22616285
[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 24861476
1-[3-(3-fluorophenyl)-5-phenyl-1H-pyrazol-4-yl]ethanone
CID 54513158
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethyl]phenyl]methanone
CID 67013209
2-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]ethenesulfonamide
CID 67014428
2-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]ethanesulfonamide
CID 69405195
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(3-aminophenyl)methanone
CID 69557399
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone
CID 70100643
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methanone
CID 70101884
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
CID 70102308
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methanone
CID 70102797
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(3-hydroxypropyl)phenyl]methanone
CID 70102857

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 67014080) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CC(C)(O)CCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1.
What is the InChIKey of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is GYAPSQFJMRZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2,27)11-10-13-4-3-5-15(12-13)19(26)17-18(24-25-20(17)23)14-6-8-16(22)9-7-14/h3-9,12,27H,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 367.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 67014080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).