3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

C26H27FN6O — CID 175949499

IUPAC3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3
InChIKeyVJVDDYPNPQDOOV-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.96
Rot. Bonds5

About 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 175949499) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID175949499
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3
InChIKeyVJVDDYPNPQDOOV-UHFFFAOYSA-N
XLogP4.96
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 175949499) is 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is CCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1.
What is the InChIKey of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is VJVDDYPNPQDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3.
What are the key properties of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).