2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

C20H23Cl2N7 — CID 154894352

IUPAC2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cccn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C20H21N7.2ClH/c1-2-6-19(27-11-4-8-23-27)16(5-1)15-25-12-9-22-20(25)18-13-17-14-21-7-3-10-26(17)24-18;;/h1-2,4-6,8-9,11-13,21H,3,7,10,14-15H2;2*1H
InChIKeyVIOVTARUNXYEIS-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (PubChem CID 154894352) has the molecular formula C20H23Cl2N7 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
PubChem CID154894352
Molecular FormulaC20H23Cl2N7
Molecular Weight432.36 g/mol
Exact Mass431.14
IUPAC Name2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cccn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C20H21N7.2ClH/c1-2-6-19(27-11-4-8-23-27)16(5-1)15-25-12-9-22-20(25)18-13-17-14-21-7-3-10-26(17)24-18;;/h1-2,4-6,8-9,11-13,21H,3,7,10,14-15H2;2*1H
InChIKeyVIOVTARUNXYEIS-UHFFFAOYSA-N
XLogP3.32
TPSA65.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The IUPAC name of 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (CID 154894352) is 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The canonical SMILES for 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is Cl.Cl.c1ccc(-n2cccn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1.
What is the InChIKey of 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The InChIKey is VIOVTARUNXYEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7.2ClH/c1-2-6-19(27-11-4-8-23-27)16(5-1)15-25-12-9-22-20(25)18-13-17-14-21-7-3-10-26(17)24-18;;/h1-2,4-6,8-9,11-13,21H,3,7,10,14-15H2;2*1H.
What are the key properties of 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride has a molecular weight of 432.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 154894352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).