ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate

C22H20ClF3N6O2 — CID 167472697

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate
SMILESC=N/C(=N\N(C)Cc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N6O2/c1-4-34-21(33)18-12-16(29-32(18)20-17(23)6-5-11-28-20)13-31(3)30-19(27-2)14-7-9-15(10-8-14)22(24,25)26/h5-12H,2,4,13H2,1,3H3/b30-19-
InChIKeyCHHKQLSKEXEHDW-FSGOGVSDSA-N
MW492.89 g/mol
LogP4.61
Rot. Bonds7

About ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate (PubChem CID 167472697) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate
PubChem CID167472697
Molecular FormulaC22H20ClF3N6O2
Molecular Weight492.89 g/mol
Exact Mass492.13
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate
SMILESC=N/C(=N\N(C)Cc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N6O2/c1-4-34-21(33)18-12-16(29-32(18)20-17(23)6-5-11-28-20)13-31(3)30-19(27-2)14-7-9-15(10-8-14)22(24,25)26/h5-12H,2,4,13H2,1,3H3/b30-19-
InChIKeyCHHKQLSKEXEHDW-FSGOGVSDSA-N
XLogP4.61
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate (CID 167472697) is ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate is C=N/C(=N\N(C)Cc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate?
The InChIKey is CHHKQLSKEXEHDW-FSGOGVSDSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c1-4-34-21(33)18-12-16(29-32(18)20-17(23)6-5-11-28-20)13-31(3)30-19(27-2)14-7-9-15(10-8-14)22(24,25)26/h5-12H,2,4,13H2,1,3H3/b30-19-.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate has a molecular weight of 492.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167472697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).