2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C22H27N7 — CID 50961352

IUPAC2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCCn1ccnc1CN1CCCn2nc(-c3nc4ccccc4n3C)cc2C1
InChIInChI=1S/C22H27N7/c1-3-10-28-13-9-23-21(28)16-27-11-6-12-29-17(15-27)14-19(25-29)22-24-18-7-4-5-8-20(18)26(22)2/h4-5,7-9,13-14H,3,6,10-12,15-16H2,1-2H3
InChIKeyMXKLPAHSIARESC-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.45
Rot. Bonds5

About 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 50961352) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID50961352
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCCn1ccnc1CN1CCCn2nc(-c3nc4ccccc4n3C)cc2C1
InChIInChI=1S/C22H27N7/c1-3-10-28-13-9-23-21(28)16-27-11-6-12-29-17(15-27)14-19(25-29)22-24-18-7-4-5-8-20(18)26(22)2/h4-5,7-9,13-14H,3,6,10-12,15-16H2,1-2H3
InChIKeyMXKLPAHSIARESC-UHFFFAOYSA-N
XLogP3.45
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 50961352) is 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CCCn1ccnc1CN1CCCn2nc(-c3nc4ccccc4n3C)cc2C1.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is MXKLPAHSIARESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-3-10-28-13-9-23-21(28)16-27-11-6-12-29-17(15-27)14-19(25-29)22-24-18-7-4-5-8-20(18)26(22)2/h4-5,7-9,13-14H,3,6,10-12,15-16H2,1-2H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 389.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 50961352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).