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

C18H21N5O — CID 70770666

IUPAC2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(C)cc1-n1ccnc1-c1cc2n(n1)CCCNC2
InChIInChI=1S/C18H21N5O/c1-13-4-5-17(24-2)16(10-13)22-9-7-20-18(22)15-11-14-12-19-6-3-8-23(14)21-15/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3
InChIKeyXQEPHOMDLSDCMM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.55
Rot. Bonds3

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

2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 70770666) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID70770666
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(C)cc1-n1ccnc1-c1cc2n(n1)CCCNC2
InChIInChI=1S/C18H21N5O/c1-13-4-5-17(24-2)16(10-13)22-9-7-20-18(22)15-11-14-12-19-6-3-8-23(14)21-15/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3
InChIKeyXQEPHOMDLSDCMM-UHFFFAOYSA-N
XLogP2.55
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 70770666) is 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is COc1ccc(C)cc1-n1ccnc1-c1cc2n(n1)CCCNC2.
What is the InChIKey of 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is XQEPHOMDLSDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-4-5-17(24-2)16(10-13)22-9-7-20-18(22)15-11-14-12-19-6-3-8-23(14)21-15/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3.
What are the key properties of 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 323.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 70770666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).