[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone

C23H26F2N4O — CID 24901511

IUPAC[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
SMILESNCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1
InChIInChI=1S/C23H26F2N4O/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-12-26,17-7-2-1-3-8-17)29(27-21)22(30)28-13-4-5-14-28/h1-3,7-10,15H,4-6,11-14,16,26H2
InChIKeyNGADEBBDUSTEJD-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.22
Rot. Bonds5

About [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone

[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 24901511) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID24901511
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
SMILESNCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1
InChIInChI=1S/C23H26F2N4O/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-12-26,17-7-2-1-3-8-17)29(27-21)22(30)28-13-4-5-14-28/h1-3,7-10,15H,4-6,11-14,16,26H2
InChIKeyNGADEBBDUSTEJD-UHFFFAOYSA-N
XLogP4.22
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11511616
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide;3-(2,5-difluorophenyl)-N-ethyl-5-[3-(1H-imidazole-2-carbonylamino)propyl]-5-phenyl-4H-pyrazole-1-carboxamide
CID 158354900
1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 68895289
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone (CID 24901511) is [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone is NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1.
What is the InChIKey of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NGADEBBDUSTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-12-26,17-7-2-1-3-8-17)29(27-21)22(30)28-13-4-5-14-28/h1-3,7-10,15H,4-6,11-14,16,26H2.
What are the key properties of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone?
[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 412.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 24901511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).