N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide

C25H23F4N5OS — CID 123311517

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2[nH]c(SCc3c(F)ccc(F)c3F)nc2-c2ccc(F)cc2)c(C)n1
InChIInChI=1S/C25H23F4N5OS/c1-4-34-12-16(14(2)32-34)11-33(3)24(35)23-22(15-5-7-17(26)8-6-15)30-25(31-23)36-13-18-19(27)9-10-20(28)21(18)29/h5-10,12H,4,11,13H2,1-3H3,(H,30,31)
InChIKeyQWXHSNJODJCMHH-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.72
Rot. Bonds8

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide (PubChem CID 123311517) has the molecular formula C25H23F4N5OS and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide
PubChem CID123311517
Molecular FormulaC25H23F4N5OS
Molecular Weight517.55 g/mol
Exact Mass517.16
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2[nH]c(SCc3c(F)ccc(F)c3F)nc2-c2ccc(F)cc2)c(C)n1
InChIInChI=1S/C25H23F4N5OS/c1-4-34-12-16(14(2)32-34)11-33(3)24(35)23-22(15-5-7-17(26)8-6-15)30-25(31-23)36-13-18-19(27)9-10-20(28)21(18)29/h5-10,12H,4,11,13H2,1-3H3,(H,30,31)
InChIKeyQWXHSNJODJCMHH-UHFFFAOYSA-N
XLogP5.72
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3-difluoro-6-methoxy-N-methylbenzamide
CID 135117219
4-chloro-1-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-5-carboxamide
CID 19507734
2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 154874634
4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19478680
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(5-methoxy-3-pyridinyl)-N-methylbenzamide
CID 121495383
4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278131
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 121495048
2-cyclopentyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-phenylacetamide
CID 91840617
6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 5050109
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
CID 71136668
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278422

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide (CID 123311517) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide is CCn1cc(CN(C)C(=O)c2[nH]c(SCc3c(F)ccc(F)c3F)nc2-c2ccc(F)cc2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide?
The InChIKey is QWXHSNJODJCMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5OS/c1-4-34-12-16(14(2)32-34)11-33(3)24(35)23-22(15-5-7-17(26)8-6-15)30-25(31-23)36-13-18-19(27)9-10-20(28)21(18)29/h5-10,12H,4,11,13H2,1-3H3,(H,30,31).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 123311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).