3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile

C13H13ClN4 — CID 107807317

IUPAC3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCn1cc(CNc2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C13H13ClN4/c1-2-18-9-11(8-17-18)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8-9,16H,2,7H2,1H3
InChIKeyRFHKDMDKUCOLGQ-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.04
Rot. Bonds4

About 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile

3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 107807317) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID107807317
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCn1cc(CNc2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C13H13ClN4/c1-2-18-9-11(8-17-18)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8-9,16H,2,7H2,1H3
InChIKeyRFHKDMDKUCOLGQ-UHFFFAOYSA-N
XLogP3.04
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 106899839
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2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline
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4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
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5-chloro-N-[(1-ethylpyrazol-4-yl)methyl]quinolin-8-amine
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3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
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3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
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4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
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4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile (CID 107807317) is 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile is CCn1cc(CNc2ccc(C#N)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is RFHKDMDKUCOLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-2-18-9-11(8-17-18)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8-9,16H,2,7H2,1H3.
What are the key properties of 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 107807317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).