4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile

C21H23N5O — CID 123390773

IUPAC4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile
SMILESCC1(N2CCC(n3ncc(COc4ccc(C#N)cc4)c3C#N)CC2)CC1
InChIInChI=1S/C21H23N5O/c1-21(8-9-21)25-10-6-18(7-11-25)26-20(13-23)17(14-24-26)15-27-19-4-2-16(12-22)3-5-19/h2-5,14,18H,6-11,15H2,1H3
InChIKeyCCVOHQAYJHSFRZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.39
Rot. Bonds5

About 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile

4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile (PubChem CID 123390773) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile
PubChem CID123390773
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile
SMILESCC1(N2CCC(n3ncc(COc4ccc(C#N)cc4)c3C#N)CC2)CC1
InChIInChI=1S/C21H23N5O/c1-21(8-9-21)25-10-6-18(7-11-25)26-20(13-23)17(14-24-26)15-27-19-4-2-16(12-22)3-5-19/h2-5,14,18H,6-11,15H2,1H3
InChIKeyCCVOHQAYJHSFRZ-UHFFFAOYSA-N
XLogP3.39
TPSA77.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile?
The IUPAC name of 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile (CID 123390773) is 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile?
The canonical SMILES for 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile is CC1(N2CCC(n3ncc(COc4ccc(C#N)cc4)c3C#N)CC2)CC1.
What is the InChIKey of 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile?
The InChIKey is CCVOHQAYJHSFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-21(8-9-21)25-10-6-18(7-11-25)26-20(13-23)17(14-24-26)15-27-19-4-2-16(12-22)3-5-19/h2-5,14,18H,6-11,15H2,1H3.
What are the key properties of 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile?
4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile is sourced from PubChem (CID 123390773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).