N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide

C21H19FN4O3 — CID 9865404

IUPACN-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxamide
SMILESCC(C)COC1=C(C=C(C=C1)NC(=O)C2=CNN(C2=O)C3=CC=C(C=C3)F)C#N
InChIInChI=1S/C21H19FN4O3/c1-13(2)12-29-19-8-5-16(9-14(19)10-23)25-20(27)18-11-24-26(21(18)28)17-6-3-15(22)4-7-17/h3-9,11,13,24H,12H2,1-2H3,(H,25,27)
InChIKeyYWYVURRVJOWFDM-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.60
Rot. Bonds6

About N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide

N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide (PubChem CID 9865404) has the molecular formula C21H19FN4O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide
PubChem CID9865404
Molecular FormulaC21H19FN4O3
Molecular Weight394.40 g/mol
Exact Mass394.14
IUPAC NameN-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxamide
SMILESCC(C)COC1=C(C=C(C=C1)NC(=O)C2=CNN(C2=O)C3=CC=C(C=C3)F)C#N
InChIInChI=1S/C21H19FN4O3/c1-13(2)12-29-19-8-5-16(9-14(19)10-23)25-20(27)18-11-24-26(21(18)28)17-6-3-15(22)4-7-17/h3-9,11,13,24H,12H2,1-2H3,(H,25,27)
InChIKeyYWYVURRVJOWFDM-UHFFFAOYSA-N
XLogP3.60
TPSA94.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity693

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide?
The IUPAC name of N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide (CID 9865404) is N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide?
The canonical SMILES for N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide is CC(C)COC1=C(C=C(C=C1)NC(=O)C2=CNN(C2=O)C3=CC=C(C=C3)F)C#N.
What is the InChIKey of N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide?
The InChIKey is YWYVURRVJOWFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13(2)12-29-19-8-5-16(9-14(19)10-23)25-20(27)18-11-24-26(21(18)28)17-6-3-15(22)4-7-17/h3-9,11,13,24H,12H2,1-2H3,(H,25,27).
What are the key properties of N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide?
N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide is sourced from PubChem (CID 9865404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).