(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid

C17H11ClF3N3O6 — CID 87654509

IUPAC(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c(O)c([C@H](NC=O)C(=O)O)c(=O)oc12
InChIInChI=1S/C17H11ClF3N3O6/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(26)11(16(29)30-14(7)8)12(15(27)28)22-5-25/h2-5,12,26H,1H3,(H,22,25)(H,27,28)/t12-/m0/s1
InChIKeyQZCLNLDDHFUTJS-LBPRGKRZSA-N
MW445.74 g/mol
LogP2.44
Rot. Bonds5

About (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid

(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid (PubChem CID 87654509) has the molecular formula C17H11ClF3N3O6 and a molecular weight of 445.74 g/mol. Its IUPAC name is (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid
PubChem CID87654509
Molecular FormulaC17H11ClF3N3O6
Molecular Weight445.74 g/mol
Exact Mass445.03
IUPAC Name(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c(O)c([C@H](NC=O)C(=O)O)c(=O)oc12
InChIInChI=1S/C17H11ClF3N3O6/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(26)11(16(29)30-14(7)8)12(15(27)28)22-5-25/h2-5,12,26H,1H3,(H,22,25)(H,27,28)/t12-/m0/s1
InChIKeyQZCLNLDDHFUTJS-LBPRGKRZSA-N
XLogP2.44
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid
CID 46204286
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
N-[4-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]cyclopropanecarboxamide
CID 139759857
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
N-(3-chloro-4-phenylphenyl)-3,6-dimethyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 118518793
2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598744
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 167829328
3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 54596347
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 90393640
6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 171813385
N-[6-formamido-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide
CID 58487174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid?
The IUPAC name of (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid (CID 87654509) is (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid.
What is the SMILES notation for (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid?
The canonical SMILES for (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid is Cn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c(O)c([C@H](NC=O)C(=O)O)c(=O)oc12.
What is the InChIKey of (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid?
The InChIKey is QZCLNLDDHFUTJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H11ClF3N3O6/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(26)11(16(29)30-14(7)8)12(15(27)28)22-5-25/h2-5,12,26H,1H3,(H,22,25)(H,27,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid?
(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid has a molecular weight of 445.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid is sourced from PubChem (CID 87654509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).