5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C23H21FN6O3 — CID 90075670

IUPAC5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c(N)c3C#N)cc2)c1
InChIInChI=1S/C23H21FN6O3/c1-29-14-27-12-17(29)13-32-19-8-16(24)9-20(10-19)33-18-4-2-15(3-5-18)22-21(11-25)23(26)30(28-22)6-7-31/h2-5,8-10,12,14,31H,6-7,13,26H2,1H3
InChIKeyRKGBVMPLXJNAKF-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.24
Rot. Bonds8

About 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 90075670) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID90075670
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c(N)c3C#N)cc2)c1
InChIInChI=1S/C23H21FN6O3/c1-29-14-27-12-17(29)13-32-19-8-16(24)9-20(10-19)33-18-4-2-15(3-5-18)22-21(11-25)23(26)30(28-22)6-7-31/h2-5,8-10,12,14,31H,6-7,13,26H2,1H3
InChIKeyRKGBVMPLXJNAKF-UHFFFAOYSA-N
XLogP3.24
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 90075670) is 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c(N)c3C#N)cc2)c1.
What is the InChIKey of 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is RKGBVMPLXJNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-29-14-27-12-17(29)13-32-19-8-16(24)9-20(10-19)33-18-4-2-15(3-5-18)22-21(11-25)23(26)30(28-22)6-7-31/h2-5,8-10,12,14,31H,6-7,13,26H2,1H3.
What are the key properties of 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 448.46 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 90075670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).