4-(2H-indazol-3-yl)-4-phenylbutanenitrile

C17H15N3 — CID 123384854

IUPAC4-(2H-indazol-3-yl)-4-phenylbutanenitrile
SMILESN#CCCC(c1ccccc1)c1[nH]nc2ccccc12
InChIInChI=1S/C17H15N3/c18-12-6-10-14(13-7-2-1-3-8-13)17-15-9-4-5-11-16(15)19-20-17/h1-5,7-9,11,14H,6,10H2,(H,19,20)
InChIKeyQEZHVCNSHNXUPN-UHFFFAOYSA-N
MW261.33 g/mol
LogP4.00
Rot. Bonds4

About 4-(2H-indazol-3-yl)-4-phenylbutanenitrile

4-(2H-indazol-3-yl)-4-phenylbutanenitrile (PubChem CID 123384854) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-(2H-indazol-3-yl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-(2H-indazol-3-yl)-4-phenylbutanenitrile
PubChem CID123384854
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name4-(2H-indazol-3-yl)-4-phenylbutanenitrile
SMILESN#CCCC(c1ccccc1)c1[nH]nc2ccccc12
InChIInChI=1S/C17H15N3/c18-12-6-10-14(13-7-2-1-3-8-13)17-15-9-4-5-11-16(15)19-20-17/h1-5,7-9,11,14H,6,10H2,(H,19,20)
InChIKeyQEZHVCNSHNXUPN-UHFFFAOYSA-N
XLogP4.00
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-indazol-3-yl)-4-phenylbutanenitrile?
The IUPAC name of 4-(2H-indazol-3-yl)-4-phenylbutanenitrile (CID 123384854) is 4-(2H-indazol-3-yl)-4-phenylbutanenitrile.
What is the SMILES notation for 4-(2H-indazol-3-yl)-4-phenylbutanenitrile?
The canonical SMILES for 4-(2H-indazol-3-yl)-4-phenylbutanenitrile is N#CCCC(c1ccccc1)c1[nH]nc2ccccc12.
What is the InChIKey of 4-(2H-indazol-3-yl)-4-phenylbutanenitrile?
The InChIKey is QEZHVCNSHNXUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c18-12-6-10-14(13-7-2-1-3-8-13)17-15-9-4-5-11-16(15)19-20-17/h1-5,7-9,11,14H,6,10H2,(H,19,20).
What are the key properties of 4-(2H-indazol-3-yl)-4-phenylbutanenitrile?
4-(2H-indazol-3-yl)-4-phenylbutanenitrile has a molecular weight of 261.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-indazol-3-yl)-4-phenylbutanenitrile is sourced from PubChem (CID 123384854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).