3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide

C23H27Cl3N4O — CID 143395110

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
SMILESCCCCCN(CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31)
InChIKeyZMOPGCSRVNWDNS-UHFFFAOYSA-N
MW481.86 g/mol
LogP6.50
Rot. Bonds9

About 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide (PubChem CID 143395110) has the molecular formula C23H27Cl3N4O and a molecular weight of 481.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
PubChem CID143395110
Molecular FormulaC23H27Cl3N4O
Molecular Weight481.86 g/mol
Exact Mass480.13
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
SMILESCCCCCN(CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31)
InChIKeyZMOPGCSRVNWDNS-UHFFFAOYSA-N
XLogP6.50
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide (CID 143395110) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide is CCCCCN(CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide?
The InChIKey is ZMOPGCSRVNWDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide has a molecular weight of 481.86 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide is sourced from PubChem (CID 143395110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).