(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide

C22H17N5O4 — CID 16804188

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)/C=C/c4ccc5c(c4)OCO5)cnc32)cc1
InChIInChI=1S/C22H17N5O4/c1-14-2-6-16(7-3-14)27-21-17(11-24-27)22(29)26(12-23-21)25-20(28)9-5-15-4-8-18-19(10-15)31-13-30-18/h2-12H,13H2,1H3,(H,25,28)/b9-5+
InChIKeyCPWFYIHIZNNVAH-WEVVVXLNSA-N
MW415.41 g/mol
LogP2.40
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 16804188) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID16804188
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)/C=C/c4ccc5c(c4)OCO5)cnc32)cc1
InChIInChI=1S/C22H17N5O4/c1-14-2-6-16(7-3-14)27-21-17(11-24-27)22(29)26(12-23-21)25-20(28)9-5-15-4-8-18-19(10-15)31-13-30-18/h2-12H,13H2,1H3,(H,25,28)/b9-5+
InChIKeyCPWFYIHIZNNVAH-WEVVVXLNSA-N
XLogP2.40
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide (CID 16804188) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide is Cc1ccc(-n2ncc3c(=O)n(NC(=O)/C=C/c4ccc5c(c4)OCO5)cnc32)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is CPWFYIHIZNNVAH-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-14-2-6-16(7-3-14)27-21-17(11-24-27)22(29)26(12-23-21)25-20(28)9-5-15-4-8-18-19(10-15)31-13-30-18/h2-12H,13H2,1H3,(H,25,28)/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 415.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 16804188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).