2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C21H26N6 — CID 56883950

IUPAC2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(N2CCC(Cn3ccnc3-c3cc4n(n3)CCCNC4)C2)cc1
InChIInChI=1S/C21H26N6/c1-2-5-18(6-3-1)25-11-7-17(15-25)16-26-12-9-23-21(26)20-13-19-14-22-8-4-10-27(19)24-20/h1-3,5-6,9,12-13,17,22H,4,7-8,10-11,14-16H2
InChIKeyYKPBHFMYRIHQFG-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56883950) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56883950
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(N2CCC(Cn3ccnc3-c3cc4n(n3)CCCNC4)C2)cc1
InChIInChI=1S/C21H26N6/c1-2-5-18(6-3-1)25-11-7-17(15-25)16-26-12-9-23-21(26)20-13-19-14-22-8-4-10-27(19)24-20/h1-3,5-6,9,12-13,17,22H,4,7-8,10-11,14-16H2
InChIKeyYKPBHFMYRIHQFG-UHFFFAOYSA-N
XLogP2.77
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56883950) is 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1ccc(N2CCC(Cn3ccnc3-c3cc4n(n3)CCCNC4)C2)cc1.
What is the InChIKey of 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is YKPBHFMYRIHQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-2-5-18(6-3-1)25-11-7-17(15-25)16-26-12-9-23-21(26)20-13-19-14-22-8-4-10-27(19)24-20/h1-3,5-6,9,12-13,17,22H,4,7-8,10-11,14-16H2.
What are the key properties of 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 362.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-phenylpyrrolidin-3-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56883950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).