(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one

C20H19FN4O3 — CID 157488864

IUPAC(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one
SMILESCN(C)/C=C\C(=O)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1
InChIInChI=1S/C20H19FN4O3/c1-24(2)7-6-18(26)20-10-17(23-28-20)19(27)9-15-11-22-25(13-15)12-14-4-3-5-16(21)8-14/h3-8,10-11,13H,9,12H2,1-2H3/b7-6-
InChIKeyBXAOCHOHXJBGBD-SREVYHEPSA-N
MW382.40 g/mol
LogP2.74
Rot. Bonds8

About (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one

(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one (PubChem CID 157488864) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one
PubChem CID157488864
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one
SMILESCN(C)/C=C\C(=O)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1
InChIInChI=1S/C20H19FN4O3/c1-24(2)7-6-18(26)20-10-17(23-28-20)19(27)9-15-11-22-25(13-15)12-14-4-3-5-16(21)8-14/h3-8,10-11,13H,9,12H2,1-2H3/b7-6-
InChIKeyBXAOCHOHXJBGBD-SREVYHEPSA-N
XLogP2.74
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one (CID 157488864) is (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one is CN(C)/C=C\C(=O)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1.
What is the InChIKey of (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one?
The InChIKey is BXAOCHOHXJBGBD-SREVYHEPSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-24(2)7-6-18(26)20-10-17(23-28-20)19(27)9-15-11-22-25(13-15)12-14-4-3-5-16(21)8-14/h3-8,10-11,13H,9,12H2,1-2H3/b7-6-.
What are the key properties of (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one?
(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one has a molecular weight of 382.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 157488864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).