ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile

C9H16N4 — CID 156892661

IUPACethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile
SMILESCC.CC(C#N)NCc1cn[nH]c1
InChIInChI=1S/C7H10N4.C2H6/c1-6(2-8)9-3-7-4-10-11-5-7;1-2/h4-6,9H,3H2,1H3,(H,10,11);1-2H3
InChIKeyNZHKXOHYHAZVJL-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.44
Rot. Bonds3

About ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile

ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile (PubChem CID 156892661) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile.

Molecular Properties

Compound Nameethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile
PubChem CID156892661
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Nameethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile
SMILESCC.CC(C#N)NCc1cn[nH]c1
InChIInChI=1S/C7H10N4.C2H6/c1-6(2-8)9-3-7-4-10-11-5-7;1-2/h4-6,9H,3H2,1H3,(H,10,11);1-2H3
InChIKeyNZHKXOHYHAZVJL-UHFFFAOYSA-N
XLogP1.44
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride
CID 54593142
methyl((1H-pyrazol-4-yl)methyl)amine hydrochloride
CID 167716177
dimethyl[(1H-pyrazol-4-yl)methyl]amine
CID 22929641
N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 22929644
2,2-Difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 115407117
1,1-difluoro-N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 102869224
6,6,6-trifluoro-N-(1H-pyrazol-4-ylmethyl)hexan-2-amine
CID 116534621
trans-(1R,2R)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
CID 130610039
cis-(1R,2S)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)cyclopentan-1-amine
CID 130934159
cis-(1S,2R)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)cyclopentan-1-amine
CID 130992265
3,3,3-trifluoro-2-methyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine
CID 166178256
2,2-dimethyl-N'-[1-(1H-pyrazol-4-yl)ethyl]propane-1,3-diamine
CID 21698288

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile?
The IUPAC name of ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile (CID 156892661) is ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile.
What is the SMILES notation for ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile?
The canonical SMILES for ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile is CC.CC(C#N)NCc1cn[nH]c1.
What is the InChIKey of ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile?
The InChIKey is NZHKXOHYHAZVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4.C2H6/c1-6(2-8)9-3-7-4-10-11-5-7;1-2/h4-6,9H,3H2,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile?
ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1H-pyrazol-4-ylmethylamino)propanenitrile is sourced from PubChem (CID 156892661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).