4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile

C22H25N5O — CID 156891474

IUPAC4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
SMILESCC(C)Cc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cn2)n(C)n1
InChIInChI=1S/C22H25N5O/c1-15(2)10-18-12-22(27(3)26-18)28-21-11-17(13-24)4-6-19(21)20-7-5-16(8-9-23)14-25-20/h4-7,11-12,14-15H,8-10,23H2,1-3H3
InChIKeyDEYRFMKMUUKADB-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.85
Rot. Bonds7

About 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile

4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile (PubChem CID 156891474) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
PubChem CID156891474
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
SMILESCC(C)Cc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cn2)n(C)n1
InChIInChI=1S/C22H25N5O/c1-15(2)10-18-12-22(27(3)26-18)28-21-11-17(13-24)4-6-19(21)20-7-5-16(8-9-23)14-25-20/h4-7,11-12,14-15H,8-10,23H2,1-3H3
InChIKeyDEYRFMKMUUKADB-UHFFFAOYSA-N
XLogP3.85
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429598
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429723
(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
CID 167429921
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile (CID 156891474) is 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile is CC(C)Cc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cn2)n(C)n1.
What is the InChIKey of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile?
The InChIKey is DEYRFMKMUUKADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15(2)10-18-12-22(27(3)26-18)28-21-11-17(13-24)4-6-19(21)20-7-5-16(8-9-23)14-25-20/h4-7,11-12,14-15H,8-10,23H2,1-3H3.
What are the key properties of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile?
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile has a molecular weight of 375.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 156891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).