5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C19H24N4O2 — CID 136567474

IUPAC5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1N1CCCN(C(=O)c2cnn3c2CCC3)CC1
InChIInChI=1S/C19H24N4O2/c1-25-18-8-3-2-6-17(18)21-9-5-10-22(13-12-21)19(24)15-14-20-23-11-4-7-16(15)23/h2-3,6,8,14H,4-5,7,9-13H2,1H3
InChIKeyMORPJBYPPZEANB-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.19
Rot. Bonds3

About 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone

5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 136567474) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID136567474
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1N1CCCN(C(=O)c2cnn3c2CCC3)CC1
InChIInChI=1S/C19H24N4O2/c1-25-18-8-3-2-6-17(18)21-9-5-10-22(13-12-21)19(24)15-14-20-23-11-4-7-16(15)23/h2-3,6,8,14H,4-5,7,9-13H2,1H3
InChIKeyMORPJBYPPZEANB-UHFFFAOYSA-N
XLogP2.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 132970117
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 42682738
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 1108322
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 136567474) is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccccc1N1CCCN(C(=O)c2cnn3c2CCC3)CC1.
What is the InChIKey of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MORPJBYPPZEANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-25-18-8-3-2-6-17(18)21-9-5-10-22(13-12-21)19(24)15-14-20-23-11-4-7-16(15)23/h2-3,6,8,14H,4-5,7,9-13H2,1H3.
What are the key properties of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136567474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).