3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one

C20H23N5O — CID 131663640

IUPAC3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C20H23N5O/c26-20(8-7-17-5-2-1-3-6-17)24-14-18(15-25-11-4-9-22-25)13-23-12-10-21-19(23)16-24/h1-6,9-12,18H,7-8,13-16H2
InChIKeyGZFAYXSTNAECFG-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.37
Rot. Bonds5

About 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one

3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one (PubChem CID 131663640) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one
PubChem CID131663640
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C20H23N5O/c26-20(8-7-17-5-2-1-3-6-17)24-14-18(15-25-11-4-9-22-25)13-23-12-10-21-19(23)16-24/h1-6,9-12,18H,7-8,13-16H2
InChIKeyGZFAYXSTNAECFG-UHFFFAOYSA-N
XLogP2.37
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylfuran-2-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462999
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
(2,5-dimethylfuran-3-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97463009
1-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131682161
2-[[(6R)-8-(furan-2-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 97463163
3-(4-fluorophenyl)-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 124989150
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
1-[(6S)-6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-pyridin-2-ylethanone
CID 97462730
2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
2-ethoxy-1-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462833
[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone
CID 97463144
(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462310

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one (CID 131663640) is 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one is O=C(CCc1ccccc1)N1Cc2nccn2CC(Cn2cccn2)C1.
What is the InChIKey of 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one?
The InChIKey is GZFAYXSTNAECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c26-20(8-7-17-5-2-1-3-6-17)24-14-18(15-25-11-4-9-22-25)13-23-12-10-21-19(23)16-24/h1-6,9-12,18H,7-8,13-16H2.
What are the key properties of 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one?
3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one has a molecular weight of 349.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one is sourced from PubChem (CID 131663640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).