4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile

C14H13ClN4O — CID 114434042

IUPAC4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
SMILESCCn1ncc(NCc2ccc(C#N)cc2)c(Cl)c1=O
InChIInChI=1S/C14H13ClN4O/c1-2-19-14(20)13(15)12(9-18-19)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17H,2,8H2,1H3
InChIKeyRVKKDAANTDQOAJ-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.40
Rot. Bonds4

About 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile

4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile (PubChem CID 114434042) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
PubChem CID114434042
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
SMILESCCn1ncc(NCc2ccc(C#N)cc2)c(Cl)c1=O
InChIInChI=1S/C14H13ClN4O/c1-2-19-14(20)13(15)12(9-18-19)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17H,2,8H2,1H3
InChIKeyRVKKDAANTDQOAJ-UHFFFAOYSA-N
XLogP2.40
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(2-aminoethyl)phenyl]methylamino]-4-chloro-2-ethylpyridazin-3-one
CID 114444519
4-chloro-5-[(3-chlorophenyl)methylamino]-2-ethylpyridazin-3-one
CID 114437248
4-chloro-5-[(4-hydroxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114443493
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-chloro-2-ethyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)pyridazin-3-one
CID 114694657
4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide
CID 172746090
4-chloro-5-[(1-cyclopropylcyclopropyl)methylamino]-2-ethylpyridazin-3-one
CID 114096448
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
CID 106214539
5-[(3-amino-2,2-difluoropropyl)amino]-4-chloro-2-ethylpyridazin-3-one
CID 114447360
3-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]-2,2-dimethylpropanamide
CID 114167431
4-chloro-2-ethyl-5-[1-(4-ethylphenyl)ethylamino]pyridazin-3-one
CID 114434311

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile (CID 114434042) is 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile is CCn1ncc(NCc2ccc(C#N)cc2)c(Cl)c1=O.
What is the InChIKey of 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile?
The InChIKey is RVKKDAANTDQOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-2-19-14(20)13(15)12(9-18-19)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17H,2,8H2,1H3.
What are the key properties of 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile?
4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114434042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).