5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H25N5O4 — CID 136983739

IUPAC5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)CC1
InChIInChI=1S/C27H25N5O4/c1-2-23(34)31-14-12-17(13-15-31)21-16-22(33)29-27-24(26(28)35)25(30-32(21)27)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H2,28,35)(H,29,33)
InChIKeyWZZPBMREDOQGOP-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.47
Rot. Bonds6

About 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983739) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983739
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)CC1
InChIInChI=1S/C27H25N5O4/c1-2-23(34)31-14-12-17(13-15-31)21-16-22(33)29-27-24(26(28)35)25(30-32(21)27)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H2,28,35)(H,29,33)
InChIKeyWZZPBMREDOQGOP-UHFFFAOYSA-N
XLogP3.47
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983739) is 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)CC1.
What is the InChIKey of 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WZZPBMREDOQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-2-23(34)31-14-12-17(13-15-31)21-16-22(33)29-27-24(26(28)35)25(30-32(21)27)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H2,28,35)(H,29,33).
What are the key properties of 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).