4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid

C18H21N3O2 — CID 4567381

IUPAC4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C3CCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H21N3O2/c22-18(23)13-7-9-14(10-8-13)21-17-15(6-1-2-11-19-17)16(20-21)12-4-3-5-12/h7-10,12,19H,1-6,11H2,(H,22,23)
InChIKeyWHFPYCAZHFCJCB-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.59
Rot. Bonds3

About 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid

4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid (PubChem CID 4567381) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
PubChem CID4567381
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C3CCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H21N3O2/c22-18(23)13-7-9-14(10-8-13)21-17-15(6-1-2-11-19-17)16(20-21)12-4-3-5-12/h7-10,12,19H,1-6,11H2,(H,22,23)
InChIKeyWHFPYCAZHFCJCB-UHFFFAOYSA-N
XLogP3.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid with MolForge

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Related Compounds

3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
CID 5137661
1-(4-bromophenyl)-3-cyclobutyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3562750
1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3969375
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
3-cyclohexyl-1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3574521
3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 3984065
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid (CID 4567381) is 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid is O=C(O)c1ccc(-n2nc(C3CCC3)c3c2NCCCC3)cc1.
What is the InChIKey of 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid?
The InChIKey is WHFPYCAZHFCJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23)13-7-9-14(10-8-13)21-17-15(6-1-2-11-19-17)16(20-21)12-4-3-5-12/h7-10,12,19H,1-6,11H2,(H,22,23).
What are the key properties of 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid?
4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid is sourced from PubChem (CID 4567381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).