N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide

C19H13F5IN3O — CID 19401916

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccccc1I
InChIInChI=1S/C19H13F5IN3O/c1-8-18(26-19(29)10-5-3-4-6-12(10)25)9(2)28(27-8)7-11-13(20)15(22)17(24)16(23)14(11)21/h3-6H,7H2,1-2H3,(H,26,29)
InChIKeySMUOGPTVRBHIGQ-UHFFFAOYSA-N
MW521.23 g/mol
LogP5.10
Rot. Bonds4

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide (PubChem CID 19401916) has the molecular formula C19H13F5IN3O and a molecular weight of 521.23 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
PubChem CID19401916
Molecular FormulaC19H13F5IN3O
Molecular Weight521.23 g/mol
Exact Mass521.00
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccccc1I
InChIInChI=1S/C19H13F5IN3O/c1-8-18(26-19(29)10-5-3-4-6-12(10)25)9(2)28(27-8)7-11-13(20)15(22)17(24)16(23)14(11)21/h3-6H,7H2,1-2H3,(H,26,29)
InChIKeySMUOGPTVRBHIGQ-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.23
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide 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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 19401987
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19402023
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4252326
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19402174
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylbenzoyl)benzamide
CID 19408227
2-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 39853221

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide (CID 19401916) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccccc1I.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide?
The InChIKey is SMUOGPTVRBHIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5IN3O/c1-8-18(26-19(29)10-5-3-4-6-12(10)25)9(2)28(27-8)7-11-13(20)15(22)17(24)16(23)14(11)21/h3-6H,7H2,1-2H3,(H,26,29).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide has a molecular weight of 521.23 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide is sourced from PubChem (CID 19401916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).