2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid

C20H12F6IN3O3 — CID 87452428

IUPAC2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid
SMILESCc1cc(-n2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1c(I)cccc1C(=O)O
InChIInChI=1S/C20H12F6IN3O3/c1-9-7-10(30-15(20(24,25)26)8-14(29-30)19(21,22)23)5-6-13(9)28-17(31)16-11(18(32)33)3-2-4-12(16)27/h2-8H,1H3,(H,28,31)(H,32,33)
InChIKeyVURJQHNWMXEQEQ-UHFFFAOYSA-N
MW583.23 g/mol
LogP5.77
Rot. Bonds4

About 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid

2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid (PubChem CID 87452428) has the molecular formula C20H12F6IN3O3 and a molecular weight of 583.23 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid
PubChem CID87452428
Molecular FormulaC20H12F6IN3O3
Molecular Weight583.23 g/mol
Exact Mass582.98
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid
SMILESCc1cc(-n2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1c(I)cccc1C(=O)O
InChIInChI=1S/C20H12F6IN3O3/c1-9-7-10(30-15(20(24,25)26)8-14(29-30)19(21,22)23)5-6-13(9)28-17(31)16-11(18(32)33)3-2-4-12(16)27/h2-8H,1H3,(H,28,31)(H,32,33)
InChIKeyVURJQHNWMXEQEQ-UHFFFAOYSA-N
XLogP5.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.23
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluorobenzamide
CID 10202049
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 158365640
2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide
CID 88919668
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide
CID 86656105
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 44589011
3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide
CID 59210411
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
CID 54061295
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylsulfonylbenzamide
CID 10184105
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one
CID 162589589
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
CID 139940791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid (CID 87452428) is 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid is Cc1cc(-n2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1c(I)cccc1C(=O)O.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid?
The InChIKey is VURJQHNWMXEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6IN3O3/c1-9-7-10(30-15(20(24,25)26)8-14(29-30)19(21,22)23)5-6-13(9)28-17(31)16-11(18(32)33)3-2-4-12(16)27/h2-8H,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid?
2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid has a molecular weight of 583.23 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid is sourced from PubChem (CID 87452428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).