(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide

C19H17N5O3 — CID 122300443

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCc1cc(C)n(-c2ncc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cn2)n1
InChIInChI=1S/C19H17N5O3/c1-12-7-13(2)24(23-12)19-20-9-15(10-21-19)22-18(25)6-4-14-3-5-16-17(8-14)27-11-26-16/h3-10H,11H2,1-2H3,(H,22,25)/b6-4+
InChIKeyQXWAZXQFXVUUJB-GQCTYLIASA-N
MW363.38 g/mol
LogP2.66
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide (PubChem CID 122300443) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
PubChem CID122300443
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCc1cc(C)n(-c2ncc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cn2)n1
InChIInChI=1S/C19H17N5O3/c1-12-7-13(2)24(23-12)19-20-9-15(10-21-19)22-18(25)6-4-14-3-5-16-17(8-14)27-11-26-16/h3-10H,11H2,1-2H3,(H,22,25)/b6-4+
InChIKeyQXWAZXQFXVUUJB-GQCTYLIASA-N
XLogP2.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 122298583
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 90570885
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
CID 5093888
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide
CID 43853807
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide (CID 122300443) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide is Cc1cc(C)n(-c2ncc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cn2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is QXWAZXQFXVUUJB-GQCTYLIASA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-7-13(2)24(23-12)19-20-9-15(10-21-19)22-18(25)6-4-14-3-5-16-17(8-14)27-11-26-16/h3-10H,11H2,1-2H3,(H,22,25)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 363.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122300443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).