5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine

C17H14ClN3 — CID 66396124

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2Cc3ccccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3/c18-12-7-5-10(6-8-12)15-16(20-21-17(15)19)14-9-11-3-1-2-4-13(11)14/h1-8,14H,9H2,(H3,19,20,21)
InChIKeyYFWAXQCOMOCDES-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.00
Rot. Bonds2

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine

5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine (PubChem CID 66396124) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine
PubChem CID66396124
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2Cc3ccccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3/c18-12-7-5-10(6-8-12)15-16(20-21-17(15)19)14-9-11-3-1-2-4-13(11)14/h1-8,14H,9H2,(H3,19,20,21)
InChIKeyYFWAXQCOMOCDES-UHFFFAOYSA-N
XLogP4.00
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine (CID 66396124) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine is Nc1n[nH]c(C2Cc3ccccc32)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine?
The InChIKey is YFWAXQCOMOCDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c18-12-7-5-10(6-8-12)15-16(20-21-17(15)19)14-9-11-3-1-2-4-13(11)14/h1-8,14H,9H2,(H3,19,20,21).
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine has a molecular weight of 295.77 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 66396124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).