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

C19H27Cl2N7 — CID 154893566

IUPAC2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc2[nH]c(N3CCN(Cc4cc5n(n4)CCCNC5)CC3)nc2c1
InChIInChI=1S/C19H25N7.2ClH/c1-2-5-18-17(4-1)21-19(22-18)25-10-8-24(9-11-25)14-15-12-16-13-20-6-3-7-26(16)23-15;;/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,22);2*1H
InChIKeyHADDAUUAHCSMRF-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.42
Rot. Bonds3

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

2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (PubChem CID 154893566) has the molecular formula C19H27Cl2N7 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
PubChem CID154893566
Molecular FormulaC19H27Cl2N7
Molecular Weight424.38 g/mol
Exact Mass423.17
IUPAC Name2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1ccc2[nH]c(N3CCN(Cc4cc5n(n4)CCCNC5)CC3)nc2c1
InChIInChI=1S/C19H25N7.2ClH/c1-2-5-18-17(4-1)21-19(22-18)25-10-8-24(9-11-25)14-15-12-16-13-20-6-3-7-26(16)23-15;;/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,22);2*1H
InChIKeyHADDAUUAHCSMRF-UHFFFAOYSA-N
XLogP2.42
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The IUPAC name of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (CID 154893566) is 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The canonical SMILES for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is Cl.Cl.c1ccc2[nH]c(N3CCN(Cc4cc5n(n4)CCCNC5)CC3)nc2c1.
What is the InChIKey of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The InChIKey is HADDAUUAHCSMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7.2ClH/c1-2-5-18-17(4-1)21-19(22-18)25-10-8-24(9-11-25)14-15-12-16-13-20-6-3-7-26(16)23-15;;/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,22);2*1H.
What are the key properties of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride has a molecular weight of 424.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 154893566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).