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

C46H50F4N10O3 — CID 158354900

IUPAC5-(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
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCN)c1ccccc1.CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCNC(=O)c1ncc[nH]1)c1ccccc1
InChIInChI=1S/C25H26F2N6O2.C21H24F2N4O/c1-2-28-24(35)33-25(17-7-4-3-5-8-17,11-6-12-31-23(34)22-29-13-14-30-22)16-21(32-33)19-15-18(26)9-10-20(19)27;1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13-15H,2,6,11-12,16H2,1H3,(H,28,35)(H,29,30)(H,31,34);3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)
InChIKeyGSTGGKNCRGFWQZ-UHFFFAOYSA-N
MW866.97 g/mol
LogP7.67
Rot. Bonds14

About 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

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 (PubChem CID 158354900) has the molecular formula C46H50F4N10O3 and a molecular weight of 866.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID158354900
Molecular FormulaC46H50F4N10O3
Molecular Weight866.97 g/mol
Exact Mass866.40
IUPAC Name5-(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
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCN)c1ccccc1.CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCNC(=O)c1ncc[nH]1)c1ccccc1
InChIInChI=1S/C25H26F2N6O2.C21H24F2N4O/c1-2-28-24(35)33-25(17-7-4-3-5-8-17,11-6-12-31-23(34)22-29-13-14-30-22)16-21(32-33)19-15-18(26)9-10-20(19)27;1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13-15H,2,6,11-12,16H2,1H3,(H,28,35)(H,29,30)(H,31,34);3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)
InChIKeyGSTGGKNCRGFWQZ-UHFFFAOYSA-N
XLogP7.67
TPSA173.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
CID 24901511
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
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
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-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCN)c1ccccc1.CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCNC(=O)c1ncc[nH]1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GSTGGKNCRGFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2.C21H24F2N4O/c1-2-28-24(35)33-25(17-7-4-3-5-8-17,11-6-12-31-23(34)22-29-13-14-30-22)16-21(32-33)19-15-18(26)9-10-20(19)27;1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13-15H,2,6,11-12,16H2,1H3,(H,28,35)(H,29,30)(H,31,34);3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 866.97 g/mol, XLogP of 7.67, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158354900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).