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

C15H17ClN4O — CID 133445835

IUPAC4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(OC)c1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN4O/c1-4-13-12(15(21-3)20(2)19-13)9-18-14-7-11(16)6-5-10(14)8-17/h5-7,18H,4,9H2,1-3H3
InChIKeyAEPZTBNIZRZKCS-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.13
Rot. Bonds5

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

4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 133445835) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID133445835
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(OC)c1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN4O/c1-4-13-12(15(21-3)20(2)19-13)9-18-14-7-11(16)6-5-10(14)8-17/h5-7,18H,4,9H2,1-3H3
InChIKeyAEPZTBNIZRZKCS-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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Related Compounds

3-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445623
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
6-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 133445330
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 122159788
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
1-[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylphenyl]ethanone
CID 133463115
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 133445835) is 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile is CCc1nn(C)c(OC)c1CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is AEPZTBNIZRZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-4-13-12(15(21-3)20(2)19-13)9-18-14-7-11(16)6-5-10(14)8-17/h5-7,18H,4,9H2,1-3H3.
What are the key properties of 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile?
4-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 4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133445835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).