ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate

C15H14ClF3N4O2 — CID 6902840

IUPACethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C15H14ClF3N4O2/c1-3-25-14(24)21-20-8-12-9(2)22-23(13(12)16)11-6-4-5-10(7-11)15(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)/b20-8+
InChIKeyBAHOCGYQGSJGMK-DNTJNYDQSA-N
MW374.75 g/mol
LogP3.93
Rot. Bonds4

About ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate

ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate (PubChem CID 6902840) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
PubChem CID6902840
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC Nameethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C15H14ClF3N4O2/c1-3-25-14(24)21-20-8-12-9(2)22-23(13(12)16)11-6-4-5-10(7-11)15(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)/b20-8+
InChIKeyBAHOCGYQGSJGMK-DNTJNYDQSA-N
XLogP3.93
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40881483
1-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 2368402
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901798
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 2453930

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate (CID 6902840) is ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate is CCOC(=O)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is BAHOCGYQGSJGMK-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c1-3-25-14(24)21-20-8-12-9(2)22-23(13(12)16)11-6-4-5-10(7-11)15(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)/b20-8+.
What are the key properties of ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate?
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 374.75 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 6902840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).