5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

C29H30F2N4O2 — CID 24901506

IUPAC5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F2N4O2/c1-2-32-28(37)35-29(22-13-7-4-8-14-22,20-26(34-35)24-19-23(30)15-16-25(24)31)17-9-10-18-33-27(36)21-11-5-3-6-12-21/h3-8,11-16,19H,2,9-10,17-18,20H2,1H3,(H,32,37)(H,33,36)
InChIKeyCTWWCYYGTKSRCU-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.60
Rot. Bonds9

About 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 24901506) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID24901506
Molecular FormulaC29H30F2N4O2
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F2N4O2/c1-2-32-28(37)35-29(22-13-7-4-8-14-22,20-26(34-35)24-19-23(30)15-16-25(24)31)17-9-10-18-33-27(36)21-11-5-3-6-12-21/h3-8,11-16,19H,2,9-10,17-18,20H2,1H3,(H,32,37)(H,33,36)
InChIKeyCTWWCYYGTKSRCU-UHFFFAOYSA-N
XLogP5.60
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 23586165
5-[4-(Benzylamino)butyl]-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10195768
5-(3-Aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10309476
3-(2,5-Difluorophenyl)-5-[4-(dimethylamino)butyl]-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10310151
(2-Fluorophenyl)-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 2952491
5-(2-aminoethyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901503
5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901504
2-(3-methyl-4-oxophthalazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 1448435
phenyl-N-{[3-phenyl-1-(phenylcarbonyl)(2-pyrazolin-5-yl)]amino}carboxamide
CID 3136590
1-Cyclohexyl-3-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl]urea
CID 5196499
N-cyclohexyl-N'-[2-methyl-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]urea
CID 2197395
2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299549

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 24901506) is 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is CTWWCYYGTKSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-2-32-28(37)35-29(22-13-7-4-8-14-22,20-26(34-35)24-19-23(30)15-16-25(24)31)17-9-10-18-33-27(36)21-11-5-3-6-12-21/h3-8,11-16,19H,2,9-10,17-18,20H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzamidobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 24901506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).