4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile

C14H18N4 — CID 63027401

IUPAC4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCn1ncc2ccccc21
InChIInChI=1S/C14H18N4/c1-11(2)17-13(9-15)7-8-18-14-6-4-3-5-12(14)10-16-18/h3-6,10-11,13,17H,7-8H2,1-2H3
InChIKeyJAQKADMJRZJFBN-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.32
Rot. Bonds5

About 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile

4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile (PubChem CID 63027401) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile
PubChem CID63027401
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCn1ncc2ccccc21
InChIInChI=1S/C14H18N4/c1-11(2)17-13(9-15)7-8-18-14-6-4-3-5-12(14)10-16-18/h3-6,10-11,13,17H,7-8H2,1-2H3
InChIKeyJAQKADMJRZJFBN-UHFFFAOYSA-N
XLogP2.32
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile (CID 63027401) is 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCn1ncc2ccccc21.
What is the InChIKey of 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is JAQKADMJRZJFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-11(2)17-13(9-15)7-8-18-14-6-4-3-5-12(14)10-16-18/h3-6,10-11,13,17H,7-8H2,1-2H3.
What are the key properties of 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile?
4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 242.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indazol-1-yl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63027401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).