4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile

C22H22N4O — CID 167429583

IUPAC4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(C2CC2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C22H22N4O/c1-26-22(13-20(25-26)18-7-8-18)27-21-12-16(14-24)4-9-19(21)17-5-2-15(3-6-17)10-11-23/h2-6,9,12-13,18H,7-8,10-11,23H2,1H3
InChIKeyDWOVQBOXSWYSRD-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.13
Rot. Bonds6

About 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile

4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429583) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429583
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(C2CC2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C22H22N4O/c1-26-22(13-20(25-26)18-7-8-18)27-21-12-16(14-24)4-9-19(21)17-5-2-15(3-6-17)10-11-23/h2-6,9,12-13,18H,7-8,10-11,23H2,1H3
InChIKeyDWOVQBOXSWYSRD-UHFFFAOYSA-N
XLogP4.13
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
CID 167429921
4-[5-(2-aminopropan-2-yl)-2-pyridinyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167428881
4-[4-(2-aminoethyl)phenyl]-3-(6-cyclopentylpyridazin-4-yl)oxybenzonitrile
CID 167429626
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429598
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156891406

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile (CID 167429583) is 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile is Cn1nc(C2CC2)cc1Oc1cc(C#N)ccc1-c1ccc(CCN)cc1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is DWOVQBOXSWYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-26-22(13-20(25-26)18-7-8-18)27-21-12-16(14-24)4-9-19(21)17-5-2-15(3-6-17)10-11-23/h2-6,9,12-13,18H,7-8,10-11,23H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 358.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).