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

C25H23N5O — CID 167429687

IUPAC4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
SMILESCc1ccc(-c2cc(Oc3cc(C#N)ccc3-c3ccc(CCN)cc3)n(C)n2)nc1
InChIInChI=1S/C25H23N5O/c1-17-3-10-22(28-16-17)23-14-25(30(2)29-23)31-24-13-19(15-27)6-9-21(24)20-7-4-18(5-8-20)11-12-26/h3-10,13-14,16H,11-12,26H2,1-2H3
InChIKeyDXWHRVVZXNVVET-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.62
Rot. Bonds6

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

4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile (PubChem CID 167429687) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
PubChem CID167429687
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
SMILESCc1ccc(-c2cc(Oc3cc(C#N)ccc3-c3ccc(CCN)cc3)n(C)n2)nc1
InChIInChI=1S/C25H23N5O/c1-17-3-10-22(28-16-17)23-14-25(30(2)29-23)31-24-13-19(15-27)6-9-21(24)20-7-4-18(5-8-20)11-12-26/h3-10,13-14,16H,11-12,26H2,1-2H3
InChIKeyDXWHRVVZXNVVET-UHFFFAOYSA-N
XLogP4.62
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429598
4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429690

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile (CID 167429687) is 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile is Cc1ccc(-c2cc(Oc3cc(C#N)ccc3-c3ccc(CCN)cc3)n(C)n2)nc1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile?
The InChIKey is DXWHRVVZXNVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-3-10-22(28-16-17)23-14-25(30(2)29-23)31-24-13-19(15-27)6-9-21(24)20-7-4-18(5-8-20)11-12-26/h3-10,13-14,16H,11-12,26H2,1-2H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).