3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile

C20H16ClN5O — CID 142181225

IUPAC3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(CNCc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16ClN5O/c1-14-20(27-19-7-17(10-23)6-18(21)8-19)12-26(25-14)13-24-11-16-4-2-15(9-22)3-5-16/h2-8,12,24H,11,13H2,1H3
InChIKeyOAHGZZLMHWWYPK-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.13
Rot. Bonds6

About 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile

3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile (PubChem CID 142181225) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
PubChem CID142181225
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(CNCc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16ClN5O/c1-14-20(27-19-7-17(10-23)6-18(21)8-19)12-26(25-14)13-24-11-16-4-2-15(9-22)3-5-16/h2-8,12,24H,11,13H2,1H3
InChIKeyOAHGZZLMHWWYPK-UHFFFAOYSA-N
XLogP4.13
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile (CID 142181225) is 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile is Cc1nn(CNCc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The InChIKey is OAHGZZLMHWWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-14-20(27-19-7-17(10-23)6-18(21)8-19)12-26(25-14)13-24-11-16-4-2-15(9-22)3-5-16/h2-8,12,24H,11,13H2,1H3.
What are the key properties of 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile has a molecular weight of 377.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 142181225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).