5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C13H12N6 — CID 12003879

IUPAC5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESc1ccc(C2Cc3[nH]nc(-c4nn[nH]n4)c3C2)cc1
InChIInChI=1S/C13H12N6/c1-2-4-8(5-3-1)9-6-10-11(7-9)14-15-12(10)13-16-18-19-17-13/h1-5,9H,6-7H2,(H,14,15)(H,16,17,18,19)
InChIKeyRQNIRMIGGXNFSV-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.47
Rot. Bonds2

About 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 12003879) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID12003879
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESc1ccc(C2Cc3[nH]nc(-c4nn[nH]n4)c3C2)cc1
InChIInChI=1S/C13H12N6/c1-2-4-8(5-3-1)9-6-10-11(7-9)14-15-12(10)13-16-18-19-17-13/h1-5,9H,6-7H2,(H,14,15)(H,16,17,18,19)
InChIKeyRQNIRMIGGXNFSV-UHFFFAOYSA-N
XLogP1.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 12003879) is 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is c1ccc(C2Cc3[nH]nc(-c4nn[nH]n4)c3C2)cc1.
What is the InChIKey of 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is RQNIRMIGGXNFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-2-4-8(5-3-1)9-6-10-11(7-9)14-15-12(10)13-16-18-19-17-13/h1-5,9H,6-7H2,(H,14,15)(H,16,17,18,19).
What are the key properties of 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 252.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 12003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).