N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H23N5O5 — CID 75119172

IUPACN-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O5/c1-12(2)25-9-8-14(24-25)19-22-23-20(30-19)21-17(26)7-6-13-10-15(27-3)18(29-5)16(11-13)28-4/h6-12H,1-5H3,(H,21,23,26)
InChIKeyIRQCOTPXGXALQK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.19
Rot. Bonds8

About N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 75119172) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID75119172
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O5/c1-12(2)25-9-8-14(24-25)19-22-23-20(30-19)21-17(26)7-6-13-10-15(27-3)18(29-5)16(11-13)28-4/h6-12H,1-5H3,(H,21,23,26)
InChIKeyIRQCOTPXGXALQK-UHFFFAOYSA-N
XLogP3.19
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43972333
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
N-[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 71961523
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 78756281

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 75119172) is N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)cc(OC)c1OC.
What is the InChIKey of N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IRQCOTPXGXALQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12(2)25-9-8-14(24-25)19-22-23-20(30-19)21-17(26)7-6-13-10-15(27-3)18(29-5)16(11-13)28-4/h6-12H,1-5H3,(H,21,23,26).
What are the key properties of N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 413.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75119172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).