3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide

C16H21N5O — CID 3954230

IUPAC3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
SMILESCN(C)c1cccc(-c2nn(C(N)=O)c3c2CCCCN3)c1
InChIInChI=1S/C16H21N5O/c1-20(2)12-7-5-6-11(10-12)14-13-8-3-4-9-18-15(13)21(19-14)16(17)22/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,22)
InChIKeyADRZOFPUDYEDTI-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.29
Rot. Bonds2

About 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide

3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide (PubChem CID 3954230) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
PubChem CID3954230
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
SMILESCN(C)c1cccc(-c2nn(C(N)=O)c3c2CCCCN3)c1
InChIInChI=1S/C16H21N5O/c1-20(2)12-7-5-6-11(10-12)14-13-8-3-4-9-18-15(13)21(19-14)16(17)22/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,22)
InChIKeyADRZOFPUDYEDTI-UHFFFAOYSA-N
XLogP2.29
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 4012686
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 4530775
4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 5204838
3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
CID 3939622
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3915467
3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 3984065
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4613171
3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboxamide
CID 3956584
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591284

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The IUPAC name of 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide (CID 3954230) is 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide.
What is the SMILES notation for 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The canonical SMILES for 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide is CN(C)c1cccc(-c2nn(C(N)=O)c3c2CCCCN3)c1.
What is the InChIKey of 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The InChIKey is ADRZOFPUDYEDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20(2)12-7-5-6-11(10-12)14-13-8-3-4-9-18-15(13)21(19-14)16(17)22/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,22).
What are the key properties of 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide is sourced from PubChem (CID 3954230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).