5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid

C20H13ClF3N5O5S — CID 2123202

IUPAC5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)O)c2)c1NC(=S)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3N5O5S/c21-14-6-3-10(7-12(14)18(32)33)29-16(13(8-26-29)15(25)30)27-19(35)28-17(31)9-1-4-11(5-2-9)34-20(22,23)24/h1-8H,(H2,25,30)(H,32,33)(H2,27,28,31,35)
InChIKeyKEKTWICUNAQVMP-UHFFFAOYSA-N
MW527.87 g/mol
LogP3.35
Rot. Bonds6

About 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid

5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 2123202) has the molecular formula C20H13ClF3N5O5S and a molecular weight of 527.87 g/mol. Its IUPAC name is 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid
PubChem CID2123202
Molecular FormulaC20H13ClF3N5O5S
Molecular Weight527.87 g/mol
Exact Mass527.03
IUPAC Name5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)O)c2)c1NC(=S)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3N5O5S/c21-14-6-3-10(7-12(14)18(32)33)29-16(13(8-26-29)15(25)30)27-19(35)28-17(31)9-1-4-11(5-2-9)34-20(22,23)24/h1-8H,(H2,25,30)(H,32,33)(H2,27,28,31,35)
InChIKeyKEKTWICUNAQVMP-UHFFFAOYSA-N
XLogP3.35
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.87
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate
CID 2100900
ethane;5-[(4-fluorobenzoyl)amino]-1-phenylpyrazole-4-carboxamide
CID 143258587
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
5-benzamido-1-phenylpyrazole-4-carboxylic acid
CID 16638016
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 175542248
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
5-[(4-chlorobenzoyl)amino]-N-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2898102
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
CID 2414021
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222

Frequently Asked Questions

What is the IUPAC name of 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid (CID 2123202) is 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid is NC(=O)c1cnn(-c2ccc(Cl)c(C(=O)O)c2)c1NC(=S)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is KEKTWICUNAQVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O5S/c21-14-6-3-10(7-12(14)18(32)33)29-16(13(8-26-29)15(25)30)27-19(35)28-17(31)9-1-4-11(5-2-9)34-20(22,23)24/h1-8H,(H2,25,30)(H,32,33)(H2,27,28,31,35).
What are the key properties of 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid?
5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 527.87 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 2123202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).