2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile

C14H22N4S — CID 106805297

IUPAC2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
SMILESCCC(C#N)(CCCSc1cnn(C)c1)NC1CC1
InChIInChI=1S/C14H22N4S/c1-3-14(11-15,17-12-5-6-12)7-4-8-19-13-9-16-18(2)10-13/h9-10,12,17H,3-8H2,1-2H3
InChIKeyQCEJPCWPZNOHHJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.72
Rot. Bonds8

About 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile

2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile (PubChem CID 106805297) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
PubChem CID106805297
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
SMILESCCC(C#N)(CCCSc1cnn(C)c1)NC1CC1
InChIInChI=1S/C14H22N4S/c1-3-14(11-15,17-12-5-6-12)7-4-8-19-13-9-16-18(2)10-13/h9-10,12,17H,3-8H2,1-2H3
InChIKeyQCEJPCWPZNOHHJ-UHFFFAOYSA-N
XLogP2.72
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 106807455
2-(cyclopropylamino)-2-ethyl-5-methylsulfanylpentanenitrile
CID 106805271
2-(cyclopropylamino)-2-ethyl-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
CID 106805499
2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
CID 106805516
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
CID 106805224
5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805078
2-(cyclopropylamino)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethylpentanenitrile
CID 106924825
2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
CID 106805017
2-(cyclopropylamino)-2-ethyl-5-(2-methylimidazol-1-yl)pentanenitrile
CID 106804107
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
2-(cyclopropylamino)-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-ethylpentanenitrile
CID 106804019
5-(benzimidazol-1-yl)-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106804117

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile (CID 106805297) is 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile is CCC(C#N)(CCCSc1cnn(C)c1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile?
The InChIKey is QCEJPCWPZNOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-14(11-15,17-12-5-6-12)7-4-8-19-13-9-16-18(2)10-13/h9-10,12,17H,3-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile?
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile has a molecular weight of 278.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile is sourced from PubChem (CID 106805297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).