ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride

C20H19ClF6N4O4 — CID 162044011

IUPACethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.Cl.NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3.C7H7F3N2O.ClH/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h3-8H,2H2,1H3;1-4,12H,11H2;1H
InChIKeyRILRWAXZPILDMN-UHFFFAOYSA-N
MW528.84 g/mol
LogP5.24
Rot. Bonds6

About ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride

ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride (PubChem CID 162044011) has the molecular formula C20H19ClF6N4O4 and a molecular weight of 528.84 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
PubChem CID162044011
Molecular FormulaC20H19ClF6N4O4
Molecular Weight528.84 g/mol
Exact Mass528.10
IUPAC Nameethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.Cl.NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3.C7H7F3N2O.ClH/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h3-8H,2H2,1H3;1-4,12H,11H2;1H
InChIKeyRILRWAXZPILDMN-UHFFFAOYSA-N
XLogP5.24
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 4-[4-(4-aminopyrazol-1-yl)pyrazol-1-yl]benzoate
CID 17383699
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 175270415
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 5-hydrazinyl-2-(trifluoromethoxy)benzoate
CID 134640978
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride (CID 162044011) is ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride.
What is the SMILES notation for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The canonical SMILES for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride is CCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.Cl.NNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The InChIKey is RILRWAXZPILDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3.C7H7F3N2O.ClH/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h3-8H,2H2,1H3;1-4,12H,11H2;1H.
What are the key properties of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride has a molecular weight of 528.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride is sourced from PubChem (CID 162044011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).