3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide

C21H20F3N3O2 — CID 42686577

IUPAC3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
SMILESCCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H20F3N3O2/c1-3-5-17-19(25-20(28)14-6-4-7-16(12-14)29-2)18(27-26-17)13-8-10-15(11-9-13)21(22,23)24/h4,6-12H,3,5H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyABIKASZKACTCBO-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.31
Rot. Bonds6

About 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide

3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide (PubChem CID 42686577) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
PubChem CID42686577
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
SMILESCCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H20F3N3O2/c1-3-5-17-19(25-20(28)14-6-4-7-16(12-14)29-2)18(27-26-17)13-8-10-15(11-9-13)21(22,23)24/h4,6-12H,3,5H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyABIKASZKACTCBO-UHFFFAOYSA-N
XLogP5.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide (CID 42686577) is 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide is CCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1cccc(OC)c1.
What is the InChIKey of 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is ABIKASZKACTCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-5-17-19(25-20(28)14-6-4-7-16(12-14)29-2)18(27-26-17)13-8-10-15(11-9-13)21(22,23)24/h4,6-12H,3,5H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 403.40 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 42686577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).