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

C21H18FN3O2 — CID 70103538

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O2/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,1-2H3,(H3,23,24,25)
InChIKeyBXNOMFBQMCSKNH-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.15
Rot. Bonds3

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

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 70103538) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID70103538
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O2/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,1-2H3,(H3,23,24,25)
InChIKeyBXNOMFBQMCSKNH-UHFFFAOYSA-N
XLogP3.15
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 70103538) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(C)(O)C#Cc1cccc(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-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is BXNOMFBQMCSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/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,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-methylbut-1-ynyl)phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 363.39 g/mol, XLogP of 3.15, 3 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-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 70103538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).