1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C13H15N3 — CID 84679841

IUPAC1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-n2ncc3c2CCNCC3)cc1
InChIInChI=1S/C13H15N3/c1-2-4-12(5-3-1)16-13-7-9-14-8-6-11(13)10-15-16/h1-5,10,14H,6-9H2
InChIKeyROZNOCQRTHEZFC-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.56
Rot. Bonds1

About 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 84679841) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID84679841
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-n2ncc3c2CCNCC3)cc1
InChIInChI=1S/C13H15N3/c1-2-4-12(5-3-1)16-13-7-9-14-8-6-11(13)10-15-16/h1-5,10,14H,6-9H2
InChIKeyROZNOCQRTHEZFC-UHFFFAOYSA-N
XLogP1.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 83904563
1-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586425
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)aniline
CID 105467862
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82586390
1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 158250793
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)benzaldehyde
CID 105484597
1-(2-bromophenyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 83904565
(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 126827187
4-(4,5,6,7-tetrahydroindazol-1-yl)benzaldehyde
CID 105483954
1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 90787566
(3bS,8bR)-3,8-diphenyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole
CID 90673957
4-(5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)benzoic acid
CID 105485455

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 84679841) is 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is c1ccc(-n2ncc3c2CCNCC3)cc1.
What is the InChIKey of 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is ROZNOCQRTHEZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-4-12(5-3-1)16-13-7-9-14-8-6-11(13)10-15-16/h1-5,10,14H,6-9H2.
What are the key properties of 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 213.28 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 84679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).