1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H10F3N3O3 — CID 176640651

IUPAC1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCN1C(=O)c2cccc3c(-n4ncc(C(=O)O)c4C(F)(F)F)ccc1c23
InChIInChI=1S/C17H10F3N3O3/c1-22-12-6-5-11(8-3-2-4-9(13(8)12)15(22)24)23-14(17(18,19)20)10(7-21-23)16(25)26/h2-7H,1H3,(H,25,26)
InChIKeyRRYHXPCDNJBQSQ-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.33
Rot. Bonds2

About 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 176640651) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID176640651
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCN1C(=O)c2cccc3c(-n4ncc(C(=O)O)c4C(F)(F)F)ccc1c23
InChIInChI=1S/C17H10F3N3O3/c1-22-12-6-5-11(8-3-2-4-9(13(8)12)15(22)24)23-14(17(18,19)20)10(7-21-23)16(25)26/h2-7H,1H3,(H,25,26)
InChIKeyRRYHXPCDNJBQSQ-UHFFFAOYSA-N
XLogP3.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 170012046
1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 134610277
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 170012242
1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168966662
1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658745
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
CID 58320787
N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176640660
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
1-[1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 135132187

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 176640651) is 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CN1C(=O)c2cccc3c(-n4ncc(C(=O)O)c4C(F)(F)F)ccc1c23.
What is the InChIKey of 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RRYHXPCDNJBQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c1-22-12-6-5-11(8-3-2-4-9(13(8)12)15(22)24)23-14(17(18,19)20)10(7-21-23)16(25)26/h2-7H,1H3,(H,25,26).
What are the key properties of 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 176640651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).