5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile

C13H12FN3O — CID 116801252

IUPAC5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
SMILESCCCn1cc(Oc2ccc(F)cc2C#N)cn1
InChIInChI=1S/C13H12FN3O/c1-2-5-17-9-12(8-16-17)18-13-4-3-11(14)6-10(13)7-15/h3-4,6,8-9H,2,5H2,1H3
InChIKeyKIFUCECXXSJTCT-UHFFFAOYSA-N
MW245.26 g/mol
LogP3.10
Rot. Bonds4

About 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile

5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile (PubChem CID 116801252) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
PubChem CID116801252
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
SMILESCCCn1cc(Oc2ccc(F)cc2C#N)cn1
InChIInChI=1S/C13H12FN3O/c1-2-5-17-9-12(8-16-17)18-13-4-3-11(14)6-10(13)7-15/h3-4,6,8-9H,2,5H2,1H3
InChIKeyKIFUCECXXSJTCT-UHFFFAOYSA-N
XLogP3.10
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 107534446
4-fluoro-2-[(1-propylpyrazol-4-yl)oxymethyl]benzonitrile
CID 107909495
N-[[5-fluoro-2-(1-propylpyrazol-4-yl)oxyphenyl]methyl]propan-2-amine
CID 116802309
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801547
4-[2-(chloromethyl)-4-methylphenoxy]-1-propylpyrazole
CID 114054833
3-fluoro-5-(1-propylpyrazol-4-yl)oxyaniline
CID 116800410
1-[2-fluoro-6-(1-propylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801704
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191
1-[5-bromo-2-(1-propylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801996
1-[5-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857852
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 116801198

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile (CID 116801252) is 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile is CCCn1cc(Oc2ccc(F)cc2C#N)cn1.
What is the InChIKey of 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is KIFUCECXXSJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-2-5-17-9-12(8-16-17)18-13-4-3-11(14)6-10(13)7-15/h3-4,6,8-9H,2,5H2,1H3.
What are the key properties of 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile?
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 245.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 116801252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).