7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H26N6O3 — CID 136983752

IUPAC7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccn5)cc4)nn32)C1
InChIInChI=1S/C25H26N6O3/c1-2-21(32)30-13-17(14-30)20-10-12-28-25-22(24(26)33)23(29-31(20)25)16-6-8-19(9-7-16)34-15-18-5-3-4-11-27-18/h2-9,11,17,20,28H,1,10,12-15H2,(H2,26,33)
InChIKeyJQYQUZASBZUOPO-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.62
Rot. Bonds7

About 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983752) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983752
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccn5)cc4)nn32)C1
InChIInChI=1S/C25H26N6O3/c1-2-21(32)30-13-17(14-30)20-10-12-28-25-22(24(26)33)23(29-31(20)25)16-6-8-19(9-7-16)34-15-18-5-3-4-11-27-18/h2-9,11,17,20,28H,1,10,12-15H2,(H2,26,33)
InChIKeyJQYQUZASBZUOPO-UHFFFAOYSA-N
XLogP2.62
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983752) is 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccn5)cc4)nn32)C1.
What is the InChIKey of 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JQYQUZASBZUOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-2-21(32)30-13-17(14-30)20-10-12-28-25-22(24(26)33)23(29-31(20)25)16-6-8-19(9-7-16)34-15-18-5-3-4-11-27-18/h2-9,11,17,20,28H,1,10,12-15H2,(H2,26,33).
What are the key properties of 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-prop-2-enoylazetidin-3-yl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).