3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile

C15H17ClN4O — CID 133445623

IUPAC3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(OC)c1CNc1c(Cl)cccc1C#N
InChIInChI=1S/C15H17ClN4O/c1-4-13-11(15(21-3)20(2)19-13)9-18-14-10(8-17)6-5-7-12(14)16/h5-7,18H,4,9H2,1-3H3
InChIKeyIMMSJDVVDSPPML-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.13
Rot. Bonds5

About 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile

3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 133445623) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID133445623
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(OC)c1CNc1c(Cl)cccc1C#N
InChIInChI=1S/C15H17ClN4O/c1-4-13-11(15(21-3)20(2)19-13)9-18-14-10(8-17)6-5-7-12(14)16/h5-7,18H,4,9H2,1-3H3
InChIKeyIMMSJDVVDSPPML-UHFFFAOYSA-N
XLogP3.13
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 133445623) is 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile is CCc1nn(C)c(OC)c1CNc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is IMMSJDVVDSPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-4-13-11(15(21-3)20(2)19-13)9-18-14-10(8-17)6-5-7-12(14)16/h5-7,18H,4,9H2,1-3H3.
What are the key properties of 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).