3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide

C27H35FN4O — CID 143778908

IUPAC3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESC=C(CCNC(=O)C1=NN(CCCCC)C(c2ccccc2F)C1)c1cccc(C)c1NC
InChIInChI=1S/C27H35FN4O/c1-5-6-9-17-32-25(22-12-7-8-14-23(22)28)18-24(31-32)27(33)30-16-15-19(2)21-13-10-11-20(3)26(21)29-4/h7-8,10-14,25,29H,2,5-6,9,15-18H2,1,3-4H3,(H,30,33)
InChIKeyKPRAGROUQIWUOL-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.69
Rot. Bonds11

About 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide

3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 143778908) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID143778908
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESC=C(CCNC(=O)C1=NN(CCCCC)C(c2ccccc2F)C1)c1cccc(C)c1NC
InChIInChI=1S/C27H35FN4O/c1-5-6-9-17-32-25(22-12-7-8-14-23(22)28)18-24(31-32)27(33)30-16-15-19(2)21-13-10-11-20(3)26(21)29-4/h7-8,10-14,25,29H,2,5-6,9,15-18H2,1,3-4H3,(H,30,33)
InChIKeyKPRAGROUQIWUOL-UHFFFAOYSA-N
XLogP5.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide (CID 143778908) is 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide is C=C(CCNC(=O)C1=NN(CCCCC)C(c2ccccc2F)C1)c1cccc(C)c1NC.
What is the InChIKey of 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is KPRAGROUQIWUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-5-6-9-17-32-25(22-12-7-8-14-23(22)28)18-24(31-32)27(33)30-16-15-19(2)21-13-10-11-20(3)26(21)29-4/h7-8,10-14,25,29H,2,5-6,9,15-18H2,1,3-4H3,(H,30,33).
What are the key properties of 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 143778908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).