4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid

C17H21N3O2 — CID 5137661

IUPAC4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
SMILESCC(C)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCCCN2
InChIInChI=1S/C17H21N3O2/c1-11(2)15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(7-9-13)17(21)22/h6-9,11,18H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyMHYKNOCRIDDVNI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.44
Rot. Bonds3

About 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid

4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid (PubChem CID 5137661) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
PubChem CID5137661
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
SMILESCC(C)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCCCN2
InChIInChI=1S/C17H21N3O2/c1-11(2)15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(7-9-13)17(21)22/h6-9,11,18H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyMHYKNOCRIDDVNI-UHFFFAOYSA-N
XLogP3.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3301033
4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
CID 4567381
1-(4-methylphenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3931728
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
4-(3-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl)benzoic acid
CID 3676232
1-(4-chloro-2-methylphenyl)-3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3884202
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5140117
3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 3559402
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3436836
4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 5204838
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid?
The IUPAC name of 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid (CID 5137661) is 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid?
The canonical SMILES for 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid is CC(C)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCCCN2.
What is the InChIKey of 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid?
The InChIKey is MHYKNOCRIDDVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(7-9-13)17(21)22/h6-9,11,18H,3-5,10H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid?
4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid is sourced from PubChem (CID 5137661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).