3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide

C19H22F3N3O3 — CID 146457921

IUPAC3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCCn1cc(-c2cc(CO)cc(C(=O)NCC3CCCO3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O3/c1-2-25-10-16(17(24-25)19(20,21)22)13-6-12(11-26)7-14(8-13)18(27)23-9-15-4-3-5-28-15/h6-8,10,15,26H,2-5,9,11H2,1H3,(H,23,27)
InChIKeyVLSOLVWWHZMXLA-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.99
Rot. Bonds6

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 146457921) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID146457921
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCCn1cc(-c2cc(CO)cc(C(=O)NCC3CCCO3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O3/c1-2-25-10-16(17(24-25)19(20,21)22)13-6-12(11-26)7-14(8-13)18(27)23-9-15-4-3-5-28-15/h6-8,10,15,26H,2-5,9,11H2,1H3,(H,23,27)
InChIKeyVLSOLVWWHZMXLA-UHFFFAOYSA-N
XLogP2.99
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 59493046
CID 59493046
CID 146455943
CID 146455943
CID 171661723
CID 171661723
CID 4764936
CID 4764936
CID 45980257
CID 45980257
CID 122570006
CID 122570006
CID 125439884
CID 125439884
CID 125440524
CID 125440524
CID 164630194
CID 164630194
CID 164633276
CID 164633276
CID 164634531
CID 164634531
CID 164637759
CID 164637759

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide (CID 146457921) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide is CCn1cc(-c2cc(CO)cc(C(=O)NCC3CCCO3)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is VLSOLVWWHZMXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-2-25-10-16(17(24-25)19(20,21)22)13-6-12(11-26)7-14(8-13)18(27)23-9-15-4-3-5-28-15/h6-8,10,15,26H,2-5,9,11H2,1H3,(H,23,27).
What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide?
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 397.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(hydroxymethyl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 146457921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).