5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

C29H32F2N4O — CID 10195768

IUPAC5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H32F2N4O/c1-2-33-28(36)35-29(23-13-7-4-8-14-23,17-9-10-18-32-21-22-11-5-3-6-12-22)20-27(34-35)25-19-24(30)15-16-26(25)31/h3-8,11-16,19,32H,2,9-10,17-18,20-21H2,1H3,(H,33,36)
InChIKeyWOAHQSQWLSCAPA-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.96
Rot. Bonds10

About 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 10195768) has the molecular formula C29H32F2N4O and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID10195768
Molecular FormulaC29H32F2N4O
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H32F2N4O/c1-2-33-28(36)35-29(23-13-7-4-8-14-23,17-9-10-18-32-21-22-11-5-3-6-12-22)20-27(34-35)25-19-24(30)15-16-26(25)31/h3-8,11-16,19,32H,2,9-10,17-18,20-21H2,1H3,(H,33,36)
InChIKeyWOAHQSQWLSCAPA-UHFFFAOYSA-N
XLogP5.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 23586165
4-[3-(2,5-difluorophenyl)-1-(ethylcarbamoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylbutanamine oxide
CID 10195027
3-[3-(2,5-difluorophenyl)-1-(morpholin-4-ylcarbonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]propan-1-amine
CID 10238126
Dihydropyrazole, 7
CID 10286584
3,5-Diaryl-4,5-dihydropyrazole, 8b
CID 10308676
5-(3-Aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10309476
3-[1-(Azetidin-1-ylcarbonyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1h-pyrazol-5-yl]propan-1-amine
CID 10309662
3-(2,5-Difluorophenyl)-5-[4-(dimethylamino)butyl]-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10310151
1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 11848366
(S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 44435350
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 15604796
3-(2,5-difluorophenyl)-N-ethyl-5-(2-hydroxyethyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901500

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 10195768) is 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNCc1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is WOAHQSQWLSCAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O/c1-2-33-28(36)35-29(23-13-7-4-8-14-23,17-9-10-18-32-21-22-11-5-3-6-12-22)20-27(34-35)25-19-24(30)15-16-26(25)31/h3-8,11-16,19,32H,2,9-10,17-18,20-21H2,1H3,(H,33,36).
What are the key properties of 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)butyl]-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 10195768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).