3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid

C20H21Cl3N4O6S — CID 25047699

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
SMILESO=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIInChI=1S/C20H19Cl3N4O2.H2O4S/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23;1-5(2,3)4/h1-6,11,19H,7-10,12H2,(H,25,28);(H2,1,2,3,4)
InChIKeyOBPAVQCOFPPHAN-UHFFFAOYSA-N
MW551.84 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid (PubChem CID 25047699) has the molecular formula C20H21Cl3N4O6S and a molecular weight of 551.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
PubChem CID25047699
Molecular FormulaC20H21Cl3N4O6S
Molecular Weight551.84 g/mol
Exact Mass550.02
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
SMILESO=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIInChI=1S/C20H19Cl3N4O2.H2O4S/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23;1-5(2,3)4/h1-6,11,19H,7-10,12H2,(H,25,28);(H2,1,2,3,4)
InChIKeyOBPAVQCOFPPHAN-UHFFFAOYSA-N
XLogP3.66
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid (CID 25047699) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid is O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid?
The InChIKey is OBPAVQCOFPPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O2.H2O4S/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23;1-5(2,3)4/h1-6,11,19H,7-10,12H2,(H,25,28);(H2,1,2,3,4).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid has a molecular weight of 551.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid is sourced from PubChem (CID 25047699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).