1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C19H18Cl2N4 — CID 3519301

IUPAC1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(Cc3ccccn3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4/c20-13-7-8-18(16(21)11-13)25-19-15(6-2-4-10-23-19)17(24-25)12-14-5-1-3-9-22-14/h1,3,5,7-9,11,23H,2,4,6,10,12H2
InChIKeyNNFCHDPWFVFSKN-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.91
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3519301) has the molecular formula C19H18Cl2N4 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3519301
Molecular FormulaC19H18Cl2N4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(Cc3ccccn3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4/c20-13-7-8-18(16(21)11-13)25-19-15(6-2-4-10-23-19)17(24-25)12-14-5-1-3-9-22-14/h1,3,5,7-9,11,23H,2,4,6,10,12H2
InChIKeyNNFCHDPWFVFSKN-UHFFFAOYSA-N
XLogP4.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3567421
1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4014106
1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3992390
1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4669775
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4012730
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 4031752
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3954664
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3519301) is 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1ccc(-n2nc(Cc3ccccn3)c3c2NCCCC3)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is NNFCHDPWFVFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4/c20-13-7-8-18(16(21)11-13)25-19-15(6-2-4-10-23-19)17(24-25)12-14-5-1-3-9-22-14/h1,3,5,7-9,11,23H,2,4,6,10,12H2.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 373.29 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3519301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).