N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

C21H13Cl2F3N4O3 — CID 2809639

IUPACN'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H13Cl2F3N4O3/c22-13-1-4-15(5-2-13)30-18(21(24,25)26)16(9-27-30)20(32)29-28-19(31)12-7-11-8-14(23)3-6-17(11)33-10-12/h1-9H,10H2,(H,28,31)(H,29,32)
InChIKeyKRWPOTFMKGVSSP-UHFFFAOYSA-N
MW497.26 g/mol
LogP4.43
Rot. Bonds3

About N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 2809639) has the molecular formula C21H13Cl2F3N4O3 and a molecular weight of 497.26 g/mol. Its IUPAC name is N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID2809639
Molecular FormulaC21H13Cl2F3N4O3
Molecular Weight497.26 g/mol
Exact Mass496.03
IUPAC NameN'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H13Cl2F3N4O3/c22-13-1-4-15(5-2-13)30-18(21(24,25)26)16(9-27-30)20(32)29-28-19(31)12-7-11-8-14(23)3-6-17(11)33-10-12/h1-9H,10H2,(H,28,31)(H,29,32)
InChIKeyKRWPOTFMKGVSSP-UHFFFAOYSA-N
XLogP4.43
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 2809639) is N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is O=C(NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is KRWPOTFMKGVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O3/c22-13-1-4-15(5-2-13)30-18(21(24,25)26)16(9-27-30)20(32)29-28-19(31)12-7-11-8-14(23)3-6-17(11)33-10-12/h1-9H,10H2,(H,28,31)(H,29,32).
What are the key properties of N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 497.26 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 2809639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).