2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile

C12H12ClN5 — CID 79523799

IUPAC2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
SMILESCn1ncc(CNc2cccc(Cl)c2C#N)c1N
InChIInChI=1S/C12H12ClN5/c1-18-12(15)8(7-17-18)6-16-11-4-2-3-10(13)9(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyHJJXOOKYLMTAND-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.14
Rot. Bonds3

About 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile (PubChem CID 79523799) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
PubChem CID79523799
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
SMILESCn1ncc(CNc2cccc(Cl)c2C#N)c1N
InChIInChI=1S/C12H12ClN5/c1-18-12(15)8(7-17-18)6-16-11-4-2-3-10(13)9(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyHJJXOOKYLMTAND-UHFFFAOYSA-N
XLogP2.14
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
2-[(2-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 55079654
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 79523434
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 79524488
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79529330
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
2-chloro-6-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 60733884
2-chloro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 62500593

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile?
The IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile (CID 79523799) is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile is Cn1ncc(CNc2cccc(Cl)c2C#N)c1N.
What is the InChIKey of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile?
The InChIKey is HJJXOOKYLMTAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-18-12(15)8(7-17-18)6-16-11-4-2-3-10(13)9(11)5-14/h2-4,7,16H,6,15H2,1H3.
What are the key properties of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile?
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile has a molecular weight of 261.72 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile is sourced from PubChem (CID 79523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).