[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C23H29F2N5O — CID 112832473

IUPAC[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C23H29F2N5O/c24-19-7-6-17(16-20(19)25)30-21-5-3-4-18(21)22(26-30)23(31)29-14-12-28(13-15-29)11-10-27-8-1-2-9-27/h6-7,16H,1-5,8-15H2
InChIKeyBDLJRODQXZJUSU-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.49
Rot. Bonds5

About [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112832473) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112832473
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C23H29F2N5O/c24-19-7-6-17(16-20(19)25)30-21-5-3-4-18(21)22(26-30)23(31)29-14-12-28(13-15-29)11-10-27-8-1-2-9-27/h6-7,16H,1-5,8-15H2
InChIKeyBDLJRODQXZJUSU-UHFFFAOYSA-N
XLogP2.49
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 71920001
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 75495869
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78896517
[1-[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55777585
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 120659563
1-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671541
2-hydroxyethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 71938033
[4-(3,3-dimethylbutyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55905678
N-(3-aminopropyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119407715
5-[4-[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55830432
1-(3,4-difluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126781032
[1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55702702

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112832473) is [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is BDLJRODQXZJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c24-19-7-6-17(16-20(19)25)30-21-5-3-4-18(21)22(26-30)23(31)29-14-12-28(13-15-29)11-10-27-8-1-2-9-27/h6-7,16H,1-5,8-15H2.
What are the key properties of [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 429.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112832473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).