3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide

C14H15Cl2N5 — CID 3939622

IUPAC3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C14H15Cl2N5/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-19-13(9)21(20-12)14(17)18/h4-5,7,19H,1-3,6H2,(H3,17,18)
InChIKeyRAUVJQPEKSKAFA-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.35
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide

3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide (PubChem CID 3939622) has the molecular formula C14H15Cl2N5 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
PubChem CID3939622
Molecular FormulaC14H15Cl2N5
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Name3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C14H15Cl2N5/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-19-13(9)21(20-12)14(17)18/h4-5,7,19H,1-3,6H2,(H3,17,18)
InChIKeyRAUVJQPEKSKAFA-UHFFFAOYSA-N
XLogP3.35
TPSA79.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide
CID 5032847
3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 3954230
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4695634
3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
CID 4000866
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5014837
3-(3,4-dichlorophenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5004042

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide (CID 3939622) is 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide is [H]/N=C(\N)n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The InChIKey is RAUVJQPEKSKAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-19-13(9)21(20-12)14(17)18/h4-5,7,19H,1-3,6H2,(H3,17,18).
What are the key properties of 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide has a molecular weight of 324.22 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide is sourced from PubChem (CID 3939622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).