2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile

C13H20N4 — CID 54894537

IUPAC2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCn1cc(C(C#N)NC2CCCCCC2)cn1
InChIInChI=1S/C13H20N4/c1-17-10-11(9-15-17)13(8-14)16-12-6-4-2-3-5-7-12/h9-10,12-13,16H,2-7H2,1H3
InChIKeyUEMQKUJFBRXMLM-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.30
Rot. Bonds3

About 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile

2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile (PubChem CID 54894537) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
PubChem CID54894537
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCn1cc(C(C#N)NC2CCCCCC2)cn1
InChIInChI=1S/C13H20N4/c1-17-10-11(9-15-17)13(8-14)16-12-6-4-2-3-5-7-12/h9-10,12-13,16H,2-7H2,1H3
InChIKeyUEMQKUJFBRXMLM-UHFFFAOYSA-N
XLogP2.30
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cycloheptylamino)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79584630
2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 43115049
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclohexylamino)acetonitrile
CID 83089771
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclopentylamino)acetonitrile
CID 83089524
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63078021
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899
N-[4-[cyano-(cycloheptylamino)methyl]phenyl]acetamide
CID 60997333
(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 97297394
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54887453

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile (CID 54894537) is 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile is Cn1cc(C(C#N)NC2CCCCCC2)cn1.
What is the InChIKey of 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The InChIKey is UEMQKUJFBRXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-17-10-11(9-15-17)13(8-14)16-12-6-4-2-3-5-7-12/h9-10,12-13,16H,2-7H2,1H3.
What are the key properties of 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile?
2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 54894537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).