N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C23H21FN6O2 — CID 90541870

IUPACN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H21FN6O2/c24-17-10-8-15(9-11-17)19-14-20(27-26-19)22(31)25-12-13-29-23(32)30(18-4-2-1-3-5-18)21(28-29)16-6-7-16/h1-5,8-11,14,16H,6-7,12-13H2,(H,25,31)(H,26,27)
InChIKeyVLAYNNYAZWHZLT-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90541870) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID90541870
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H21FN6O2/c24-17-10-8-15(9-11-17)19-14-20(27-26-19)22(31)25-12-13-29-23(32)30(18-4-2-1-3-5-18)21(28-29)16-6-7-16/h1-5,8-11,14,16H,6-7,12-13H2,(H,25,31)(H,26,27)
InChIKeyVLAYNNYAZWHZLT-UHFFFAOYSA-N
XLogP2.87
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 71793411
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
3-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 74250613
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 90542072
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(diethylsulfamoyl)benzamide
CID 90541993

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 90541870) is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is VLAYNNYAZWHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-17-10-8-15(9-11-17)19-14-20(27-26-19)22(31)25-12-13-29-23(32)30(18-4-2-1-3-5-18)21(28-29)16-6-7-16/h1-5,8-11,14,16H,6-7,12-13H2,(H,25,31)(H,26,27).
What are the key properties of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).