4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide

C18H12ClF3N4O2 — CID 1473209

IUPAC4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)NNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H12ClF3N4O2/c19-13-7-12(18(20,21)22)9-24-16(13)25-26-17(28)14-6-11(8-23-14)15(27)10-4-2-1-3-5-10/h1-9,23H,(H,24,25)(H,26,28)
InChIKeyDMGPPOQDRQPACT-UHFFFAOYSA-N
MW408.77 g/mol
LogP4.07
Rot. Bonds5

About 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide

4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 1473209) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide
PubChem CID1473209
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Name4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)NNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H12ClF3N4O2/c19-13-7-12(18(20,21)22)9-24-16(13)25-26-17(28)14-6-11(8-23-14)15(27)10-4-2-1-3-5-10/h1-9,23H,(H,24,25)(H,26,28)
InChIKeyDMGPPOQDRQPACT-UHFFFAOYSA-N
XLogP4.07
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide
CID 1486471
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluoro-3-methoxybenzohydrazide
CID 166452044
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250
1-(3-chloro-2-pyridinyl)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbohydrazide
CID 69084526
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid
CID 3806120
1-[4-chloro-2-(trifluoromethyl)phenyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbohydrazide
CID 87687911
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-phenylpropanamide
CID 4188467
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea
CID 110208558
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea
CID 3838553
3-chloro-N'-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]benzohydrazide
CID 137476979
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl] acetate
CID 3365466

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide (CID 1473209) is 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide is O=C(c1ccccc1)c1c[nH]c(C(=O)NNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is DMGPPOQDRQPACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-13-7-12(18(20,21)22)9-24-16(13)25-26-17(28)14-6-11(8-23-14)15(27)10-4-2-1-3-5-10/h1-9,23H,(H,24,25)(H,26,28).
What are the key properties of 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide?
4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 408.77 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 1473209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).