4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile

C25H21FN4O — CID 167429155

IUPAC4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
SMILESCn1nc(-c2ccc(F)cc2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C25H21FN4O/c1-30-25(15-23(29-30)20-7-9-21(26)10-8-20)31-24-14-18(16-28)4-11-22(24)19-5-2-17(3-6-19)12-13-27/h2-11,14-15H,12-13,27H2,1H3
InChIKeyRFMONIQVYWWDTR-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.06
Rot. Bonds6

About 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile

4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile (PubChem CID 167429155) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
PubChem CID167429155
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
SMILESCn1nc(-c2ccc(F)cc2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C25H21FN4O/c1-30-25(15-23(29-30)20-7-9-21(26)10-8-20)31-24-14-18(16-28)4-11-22(24)19-5-2-17(3-6-19)12-13-27/h2-11,14-15H,12-13,27H2,1H3
InChIKeyRFMONIQVYWWDTR-UHFFFAOYSA-N
XLogP5.06
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile (CID 167429155) is 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile is Cn1nc(-c2ccc(F)cc2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile?
The InChIKey is RFMONIQVYWWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-30-25(15-23(29-30)20-7-9-21(26)10-8-20)31-24-14-18(16-28)4-11-22(24)19-5-2-17(3-6-19)12-13-27/h2-11,14-15H,12-13,27H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile has a molecular weight of 412.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).