4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one

C12H14FN3O2 — CID 117123073

IUPAC4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
SMILESNCCCc1c(O)n(-c2ccccc2F)[nH]c1=O
InChIInChI=1S/C12H14FN3O2/c13-9-5-1-2-6-10(9)16-12(18)8(4-3-7-14)11(17)15-16/h1-2,5-6,18H,3-4,7,14H2,(H,15,17)
InChIKeyIHVPGRJPXQYJRU-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.90
Rot. Bonds4

About 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one

4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one (PubChem CID 117123073) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
PubChem CID117123073
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
SMILESNCCCc1c(O)n(-c2ccccc2F)[nH]c1=O
InChIInChI=1S/C12H14FN3O2/c13-9-5-1-2-6-10(9)16-12(18)8(4-3-7-14)11(17)15-16/h1-2,5-6,18H,3-4,7,14H2,(H,15,17)
InChIKeyIHVPGRJPXQYJRU-UHFFFAOYSA-N
XLogP0.90
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
2-(2-chlorophenyl)-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
CID 117123068
4-(3-aminopropyl)-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 83896489
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
4-fluoro-1-(2-fluorophenyl)-2H-indazol-3-one
CID 57420560
4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123339
3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123340
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
CID 117123118
3-hydroxy-4-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123206
5-fluoro-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598333
3-amino-2-(2-fluorophenyl)-1H-pyrazol-5-one
CID 61263646

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one?
The IUPAC name of 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one (CID 117123073) is 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one?
The canonical SMILES for 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one is NCCCc1c(O)n(-c2ccccc2F)[nH]c1=O.
What is the InChIKey of 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one?
The InChIKey is IHVPGRJPXQYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-9-5-1-2-6-10(9)16-12(18)8(4-3-7-14)11(17)15-16/h1-2,5-6,18H,3-4,7,14H2,(H,15,17).
What are the key properties of 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one?
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one has a molecular weight of 251.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one is sourced from PubChem (CID 117123073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).