5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate

C20H13ClN5O6S- — CID 2100900

IUPAC5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14ClN5O6S/c21-13-3-2-10(6-11(13)19(29)30)26-17(12(7-23-26)16(22)27)24-20(33)25-18(28)9-1-4-14-15(5-9)32-8-31-14/h1-7H,8H2,(H2,22,27)(H,29,30)(H2,24,25,28,33)/p-1
InChIKeyYKQWDYHXIQIUPG-UHFFFAOYSA-M
MW486.87 g/mol
LogP0.84
Rot. Bonds5

About 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate

5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate (PubChem CID 2100900) has the molecular formula C20H13ClN5O6S- and a molecular weight of 486.87 g/mol. Its IUPAC name is 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate
PubChem CID2100900
Molecular FormulaC20H13ClN5O6S-
Molecular Weight486.87 g/mol
Exact Mass486.03
IUPAC Name5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14ClN5O6S/c21-13-3-2-10(6-11(13)19(29)30)26-17(12(7-23-26)16(22)27)24-20(33)25-18(28)9-1-4-14-15(5-9)32-8-31-14/h1-7H,8H2,(H2,22,27)(H,29,30)(H2,24,25,28,33)/p-1
InChIKeyYKQWDYHXIQIUPG-UHFFFAOYSA-M
XLogP0.84
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-carbamoyl-5-[[4-(trifluoromethoxy)benzoyl]carbamothioylamino]pyrazol-1-yl]-2-chlorobenzoic acid
CID 2123202
5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
CID 2414021
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate?
The IUPAC name of 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate (CID 2100900) is 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate.
What is the SMILES notation for 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate?
The canonical SMILES for 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate is NC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1NC(=S)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate?
The InChIKey is YKQWDYHXIQIUPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClN5O6S/c21-13-3-2-10(6-11(13)19(29)30)26-17(12(7-23-26)16(22)27)24-20(33)25-18(28)9-1-4-14-15(5-9)32-8-31-14/h1-7H,8H2,(H2,22,27)(H,29,30)(H2,24,25,28,33)/p-1.
What are the key properties of 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate?
5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate has a molecular weight of 486.87 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate is sourced from PubChem (CID 2100900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).