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

C25H24ClN5O3 — CID 136983760

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

2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983760) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136983760
• Molecular Formula: C25H24ClN5O3
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.16
• IUPAC Name: 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)C1
• InChI: InChI=1S/C25H24ClN5O3/c1-2-21(32)30-13-16(14-30)20-10-11-28-25-22(24(27)33)23(29-31(20)25)15-6-8-18(9-7-15)34-19-5-3-4-17(26)12-19/h2-9,12,16,20,28H,1,10-11,13-14H2,(H2,27,33)
• InChIKey: SEQPLAXMFMELBQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983760) is 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)C1.

What is the InChIKey of 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SEQPLAXMFMELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-2-21(32)30-13-16(14-30)20-10-11-28-25-22(24(27)33)23(29-31(20)25)15-6-8-18(9-7-15)34-19-5-3-4-17(26)12-19/h2-9,12,16,20,28H,1,10-11,13-14H2,(H2,27,33).

What are the key properties of 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).