N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16F4N4O2 — CID 112846112

IUPACN-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CCCCOc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1
InChIInChI=1S/C21H16F4N4O2/c22-17-8-1-2-9-18(17)29-19(21(23,24)25)16(13-27-29)20(30)28-14-6-5-7-15(12-14)31-11-4-3-10-26/h1-2,5-9,12-13H,3-4,11H2,(H,28,30)
InChIKeySDDYPXKMJSSSAU-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.97
Rot. Bonds7

About N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112846112) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112846112
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CCCCOc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1
InChIInChI=1S/C21H16F4N4O2/c22-17-8-1-2-9-18(17)29-19(21(23,24)25)16(13-27-29)20(30)28-14-6-5-7-15(12-14)31-11-4-3-10-26/h1-2,5-9,12-13H,3-4,11H2,(H,28,30)
InChIKeySDDYPXKMJSSSAU-UHFFFAOYSA-N
XLogP4.97
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-N-[4-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821605
N-(3,4-dipropoxyphenyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813782
1-(2-fluorophenyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112820470
N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55778864
1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821467
1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112843560
1-(2-fluorophenyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822525
N-[6-(diethylamino)-3-pyridinyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112833718
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55902341
2,2,2-trifluoroethyl N-[3-(3-cyanopropoxy)phenyl]carbamate
CID 65173271
1-(2-fluorophenyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112827033
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136963160

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112846112) is N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is N#CCCCOc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SDDYPXKMJSSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c22-17-8-1-2-9-18(17)29-19(21(23,24)25)16(13-27-29)20(30)28-14-6-5-7-15(12-14)31-11-4-3-10-26/h1-2,5-9,12-13H,3-4,11H2,(H,28,30).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 432.38 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).