5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid

C19H12BrClF7N3O3 — CID 138523660

IUPAC5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid
SMILESCOCn1c(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)O)c2)cn1
InChIInChI=1S/C19H12BrClF7N3O3/c1-34-8-30-14(17(22,18(23,24)25)19(26,27)28)5-12(20)15(30)31-7-10(6-29-31)9-2-3-13(21)11(4-9)16(32)33/h2-7H,8H2,1H3,(H,32,33)
InChIKeyRNCWYZHTSSLTQY-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.35
Rot. Bonds6

About 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid

5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid (PubChem CID 138523660) has the molecular formula C19H12BrClF7N3O3 and a molecular weight of 578.67 g/mol. Its IUPAC name is 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid
PubChem CID138523660
Molecular FormulaC19H12BrClF7N3O3
Molecular Weight578.67 g/mol
Exact Mass576.96
IUPAC Name5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid
SMILESCOCn1c(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)O)c2)cn1
InChIInChI=1S/C19H12BrClF7N3O3/c1-34-8-30-14(17(22,18(23,24)25)19(26,27)28)5-12(20)15(30)31-7-10(6-29-31)9-2-3-13(21)11(4-9)16(32)33/h2-7H,8H2,1H3,(H,32,33)
InChIKeyRNCWYZHTSSLTQY-UHFFFAOYSA-N
XLogP6.35
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate
CID 158499992
1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 158922987
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 138523674
5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
CID 155410667
methyl N-[2-chloro-5-[1-[1-cyclopropyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]benzoyl]-N-(1-cyanocyclopropyl)carbamate
CID 138532783
2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]pyrazol-4-yl]-N-(ethoxymethyl)benzamide
CID 137481522
2-chloro-N-cyclopropyl-5-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzamide;2-chloro-N-cyclopropyl-5-[1-[2-fluoro-6-methoxy-4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzamide;2-chloro-5-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid;2-chloro-5-[1-[2-fluoro-6-methoxy-4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid;cyclopropanamine;thionyl dichloride
CID 158344595
methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate
CID 161356016
5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283651
[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 142500912
2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
CID 174825382

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid (CID 138523660) is 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid is COCn1c(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)O)c2)cn1.
What is the InChIKey of 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid?
The InChIKey is RNCWYZHTSSLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClF7N3O3/c1-34-8-30-14(17(22,18(23,24)25)19(26,27)28)5-12(20)15(30)31-7-10(6-29-31)9-2-3-13(21)11(4-9)16(32)33/h2-7H,8H2,1H3,(H,32,33).
What are the key properties of 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid?
5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid has a molecular weight of 578.67 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 138523660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).