4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide

C22H13Cl2F5N4O — CID 134116304

IUPAC4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H13Cl2F5N4O/c23-12-5-1-10(2-6-12)14-9-33(32-20(14)11-3-7-13(24)8-4-11)22(34)31-30-21-18(28)16(26)15(25)17(27)19(21)29/h1-8,14,30H,9H2,(H,31,34)
InChIKeyATDAWYKOVDKEOJ-UHFFFAOYSA-N
MW515.27 g/mol
LogP6.23
Rot. Bonds4

About 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide

4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide (PubChem CID 134116304) has the molecular formula C22H13Cl2F5N4O and a molecular weight of 515.27 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide
PubChem CID134116304
Molecular FormulaC22H13Cl2F5N4O
Molecular Weight515.27 g/mol
Exact Mass514.04
IUPAC Name4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H13Cl2F5N4O/c23-12-5-1-10(2-6-12)14-9-33(32-20(14)11-3-7-13(24)8-4-11)22(34)31-30-21-18(28)16(26)15(25)17(27)19(21)29/h1-8,14,30H,9H2,(H,31,34)
InChIKeyATDAWYKOVDKEOJ-UHFFFAOYSA-N
XLogP6.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.27
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide (CID 134116304) is 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide is O=C(NNc1c(F)c(F)c(F)c(F)c1F)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide?
The InChIKey is ATDAWYKOVDKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F5N4O/c23-12-5-1-10(2-6-12)14-9-33(32-20(14)11-3-7-13(24)8-4-11)22(34)31-30-21-18(28)16(26)15(25)17(27)19(21)29/h1-8,14,30H,9H2,(H,31,34).
What are the key properties of 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide?
4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide has a molecular weight of 515.27 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N'-(2,3,4,5,6-pentafluorophenyl)-3,4-dihydropyrazole-2-carbohydrazide is sourced from PubChem (CID 134116304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).