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

C26H28F2N6O2 — CID 24901509

IUPAC3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C26H28F2N6O2/c1-2-30-25(36)34-26(18-8-4-3-5-9-18,12-6-7-13-31-24(35)23-16-29-17-32-23)15-22(33-34)20-14-19(27)10-11-21(20)28/h3-5,8-11,14,16-17H,2,6-7,12-13,15H2,1H3,(H,29,32)(H,30,36)(H,31,35)
InChIKeyRJXBZPLCHUDNKA-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.32
Rot. Bonds9

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

3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 24901509) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID24901509
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C26H28F2N6O2/c1-2-30-25(36)34-26(18-8-4-3-5-9-18,12-6-7-13-31-24(35)23-16-29-17-32-23)15-22(33-34)20-14-19(27)10-11-21(20)28/h3-5,8-11,14,16-17H,2,6-7,12-13,15H2,1H3,(H,29,32)(H,30,36)(H,31,35)
InChIKeyRJXBZPLCHUDNKA-UHFFFAOYSA-N
XLogP4.32
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide (CID 24901509) is 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1cnc[nH]1)c1ccccc1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is RJXBZPLCHUDNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-2-30-25(36)34-26(18-8-4-3-5-9-18,12-6-7-13-31-24(35)23-16-29-17-32-23)15-22(33-34)20-14-19(27)10-11-21(20)28/h3-5,8-11,14,16-17H,2,6-7,12-13,15H2,1H3,(H,29,32)(H,30,36)(H,31,35).
What are the key properties of 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide?
3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N-ethyl-5-[4-(1H-imidazole-5-carbonylamino)butyl]-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 24901509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).