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

C19H22Cl2N8 — CID 154893169

IUPAC2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cncn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C19H20N8.2ClH/c1-2-5-18(27-14-21-13-23-27)15(4-1)12-25-9-7-22-19(25)17-10-16-11-20-6-3-8-26(16)24-17;;/h1-2,4-5,7,9-10,13-14,20H,3,6,8,11-12H2;2*1H
InChIKeyBGGRNAZFLXASLT-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.71
Rot. Bonds4

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

2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (PubChem CID 154893169) has the molecular formula C19H22Cl2N8 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
PubChem CID154893169
Molecular FormulaC19H22Cl2N8
Molecular Weight433.35 g/mol
Exact Mass432.13
IUPAC Name2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cncn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C19H20N8.2ClH/c1-2-5-18(27-14-21-13-23-27)15(4-1)12-25-9-7-22-19(25)17-10-16-11-20-6-3-8-26(16)24-17;;/h1-2,4-5,7,9-10,13-14,20H,3,6,8,11-12H2;2*1H
InChIKeyBGGRNAZFLXASLT-UHFFFAOYSA-N
XLogP2.71
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride with MolForge

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Related Compounds

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
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70768659
4-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]phenol
CID 56910784
5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 154893561
N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
CID 154895189
3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]pyrrolidin-3-ol;dihydrochloride
CID 163334095
2-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 70787072
5-(2-methylpropyl)-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2-oxazole;hydrochloride
CID 154893385
2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 78084607
2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56894413
2-[1-[2-(oxolan-3-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893996
5-(2-methoxyethyl)-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 154893308

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (CID 154893169) is 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is Cl.Cl.c1ccc(-n2cncn2)c(Cn2ccnc2-c2cc3n(n2)CCCNC3)c1.
What is the InChIKey of 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The InChIKey is BGGRNAZFLXASLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8.2ClH/c1-2-5-18(27-14-21-13-23-27)15(4-1)12-25-9-7-22-19(25)17-10-16-11-20-6-3-8-26(16)24-17;;/h1-2,4-5,7,9-10,13-14,20H,3,6,8,11-12H2;2*1H.
What are the key properties of 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride has a molecular weight of 433.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 154893169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).