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

C26H27FN6O — CID 169102660

IUPAC4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1CC1CCCNC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-24(18-8-9-23-21(11-18)15-30-32(23)2)25(19-6-7-20(13-28)22(27)12-19)31-33(26)16-17-5-4-10-29-14-17/h6-9,11-12,15,17,29H,3-5,10,14,16H2,1-2H3
InChIKeyVCRCKJJWXXABLY-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.51
Rot. Bonds6

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

4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 169102660) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID169102660
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1CC1CCCNC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-24(18-8-9-23-21(11-18)15-30-32(23)2)25(19-6-7-20(13-28)22(27)12-19)31-33(26)16-17-5-4-10-29-14-17/h6-9,11-12,15,17,29H,3-5,10,14,16H2,1-2H3
InChIKeyVCRCKJJWXXABLY-UHFFFAOYSA-N
XLogP4.51
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 169102660) is 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile is CCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1CC1CCCNC1.
What is the InChIKey of 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is VCRCKJJWXXABLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-3-34-26-24(18-8-9-23-21(11-18)15-30-32(23)2)25(19-6-7-20(13-28)22(27)12-19)31-33(26)16-17-5-4-10-29-14-17/h6-9,11-12,15,17,29H,3-5,10,14,16H2,1-2H3.
What are the key properties of 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 169102660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).