N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide

C22H18F3N5O3 — CID 68968894

IUPACN'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide
SMILESCC(=O)NNC(=O)c1ccc(Oc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C22H18F3N5O3/c1-12-20(33-18-8-5-15(6-9-18)21(32)28-27-14(3)31)13(2)30(29-12)17-7-4-16(11-26)19(10-17)22(23,24)25/h4-10H,1-3H3,(H,27,31)(H,28,32)
InChIKeyMEHMNOBBDGEFDN-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.95
Rot. Bonds4

About N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide

N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide (PubChem CID 68968894) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide.

Molecular Properties

Compound NameN'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide
PubChem CID68968894
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide
SMILESCC(=O)NNC(=O)c1ccc(Oc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C22H18F3N5O3/c1-12-20(33-18-8-5-15(6-9-18)21(32)28-27-14(3)31)13(2)30(29-12)17-7-4-16(11-26)19(10-17)22(23,24)25/h4-10H,1-3H3,(H,27,31)(H,28,32)
InChIKeyMEHMNOBBDGEFDN-UHFFFAOYSA-N
XLogP3.95
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 155022665
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565
N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
CID 70961261
4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile
CID 143869285
4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
CID 71599289
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 46407895
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide?
The IUPAC name of N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide (CID 68968894) is N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide.
What is the SMILES notation for N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide?
The canonical SMILES for N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide is CC(=O)NNC(=O)c1ccc(Oc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide?
The InChIKey is MEHMNOBBDGEFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-12-20(33-18-8-5-15(6-9-18)21(32)28-27-14(3)31)13(2)30(29-12)17-7-4-16(11-26)19(10-17)22(23,24)25/h4-10H,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide?
N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide has a molecular weight of 457.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide is sourced from PubChem (CID 68968894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).