N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C22H21F3N4O3 — CID 11575927

IUPACN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCO/N=C(\C)c1ccc(Oc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3/c1-4-31-28-14(2)15-9-11-16(12-10-15)32-19-8-6-5-7-18(19)26-21(30)17-13-29(3)27-20(17)22(23,24)25/h5-13H,4H2,1-3H3,(H,26,30)/b28-14+
InChIKeyQSECUUFNQGBCQV-CCVNUDIWSA-N
MW446.43 g/mol
LogP5.24
Rot. Bonds7

About N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 11575927) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID11575927
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCO/N=C(\C)c1ccc(Oc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3/c1-4-31-28-14(2)15-9-11-16(12-10-15)32-19-8-6-5-7-18(19)26-21(30)17-13-29(3)27-20(17)22(23,24)25/h5-13H,4H2,1-3H3,(H,26,30)/b28-14+
InChIKeyQSECUUFNQGBCQV-CCVNUDIWSA-N
XLogP5.24
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-(2-ethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 42352848
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(3-cyclopropylcyclobutyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 70888464
4-(2-ethoxyphenoxy)-N-(1-methyl-3-phenylpyrazol-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 11575927) is N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCO/N=C(\C)c1ccc(Oc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QSECUUFNQGBCQV-CCVNUDIWSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-4-31-28-14(2)15-9-11-16(12-10-15)32-19-8-6-5-7-18(19)26-21(30)17-13-29(3)27-20(17)22(23,24)25/h5-13H,4H2,1-3H3,(H,26,30)/b28-14+.
What are the key properties of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11575927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).