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

C19H23FN4O2 — CID 167752087

IUPAC5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4n(n3)CCC4)CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-18-5-4-14(11-16(18)20)13-22-7-9-23(10-8-22)19(25)17-12-15-3-2-6-24(15)21-17/h4-5,11-12H,2-3,6-10,13H2,1H3
InChIKeyASZHWVAAUWSCQL-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.93
Rot. Bonds4

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

5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 167752087) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID167752087
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4n(n3)CCC4)CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-18-5-4-14(11-16(18)20)13-22-7-9-23(10-8-22)19(25)17-12-15-3-2-6-24(15)21-17/h4-5,11-12H,2-3,6-10,13H2,1H3
InChIKeyASZHWVAAUWSCQL-UHFFFAOYSA-N
XLogP1.93
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 37317671
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 31533384
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 167752087) is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cc4n(n3)CCC4)CC2)cc1F.
What is the InChIKey of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ASZHWVAAUWSCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-26-18-5-4-14(11-16(18)20)13-22-7-9-23(10-8-22)19(25)17-12-15-3-2-6-24(15)21-17/h4-5,11-12H,2-3,6-10,13H2,1H3.
What are the key properties of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 358.42 g/mol, XLogP of 1.93, 4 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-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 167752087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).