ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

C24H22FN5O3 — CID 46094413

IUPACethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(C)nn3C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H22FN5O3/c1-4-33-24(32)20-14-21(30(28-20)19-10-8-17(25)9-11-19)16-6-5-7-18(13-16)26-23(31)22-12-15(2)27-29(22)3/h5-14H,4H2,1-3H3,(H,26,31)
InChIKeySFVYGXXREZUMSW-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.15
Rot. Bonds6

About ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094413) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094413
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Nameethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(C)nn3C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H22FN5O3/c1-4-33-24(32)20-14-21(30(28-20)19-10-8-17(25)9-11-19)16-6-5-7-18(13-16)26-23(31)22-12-15(2)27-29(22)3/h5-14H,4H2,1-3H3,(H,26,31)
InChIKeySFVYGXXREZUMSW-UHFFFAOYSA-N
XLogP4.15
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46094413) is ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(C)nn3C)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is SFVYGXXREZUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-4-33-24(32)20-14-21(30(28-20)19-10-8-17(25)9-11-19)16-6-5-7-18(13-16)26-23(31)22-12-15(2)27-29(22)3/h5-14H,4H2,1-3H3,(H,26,31).
What are the key properties of ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).