3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C25H22FN5O3 — CID 118171268

IUPAC3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCC(=O)c1cccc(Cn2nc(C)c(-c3c(C(N)=O)nc4cc(F)ccc4c3C(N)=O)c2C)c1
InChIInChI=1S/C25H22FN5O3/c1-12-20(13(2)31(30-12)11-15-5-4-6-16(9-15)14(3)32)22-21(24(27)33)18-8-7-17(26)10-19(18)29-23(22)25(28)34/h4-10H,11H2,1-3H3,(H2,27,33)(H2,28,34)
InChIKeyBMCMTDKHOFNTNG-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.30
Rot. Bonds6

About 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171268) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171268
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCC(=O)c1cccc(Cn2nc(C)c(-c3c(C(N)=O)nc4cc(F)ccc4c3C(N)=O)c2C)c1
InChIInChI=1S/C25H22FN5O3/c1-12-20(13(2)31(30-12)11-15-5-4-6-16(9-15)14(3)32)22-21(24(27)33)18-8-7-17(26)10-19(18)29-23(22)25(28)34/h4-10H,11H2,1-3H3,(H2,27,33)(H2,28,34)
InChIKeyBMCMTDKHOFNTNG-UHFFFAOYSA-N
XLogP3.30
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171268) is 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is CC(=O)c1cccc(Cn2nc(C)c(-c3c(C(N)=O)nc4cc(F)ccc4c3C(N)=O)c2C)c1.
What is the InChIKey of 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is BMCMTDKHOFNTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-12-20(13(2)31(30-12)11-15-5-4-6-16(9-15)14(3)32)22-21(24(27)33)18-8-7-17(26)10-19(18)29-23(22)25(28)34/h4-10H,11H2,1-3H3,(H2,27,33)(H2,28,34).
What are the key properties of 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 459.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).