2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H26FN5O3 — CID 136983682

About 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983682) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136983682
• Molecular Formula: C29H26FN5O3
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N(C)c1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccc(F)cc4)cc3)nn21
• InChI: InChI=1S/C29H26FN5O3/c1-3-25(36)34(2)23-7-5-4-6-22(23)24-16-17-32-29-26(28(31)37)27(33-35(24)29)18-8-12-20(13-9-18)38-21-14-10-19(30)11-15-21/h3-15,24,32H,1,16-17H2,2H3,(H2,31,37)
• InChIKey: RMCKWDYVJQZPHF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.13
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-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983682) is 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N(C)c1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccc(F)cc4)cc3)nn21.

What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RMCKWDYVJQZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-3-25(36)34(2)23-7-5-4-6-22(23)24-16-17-32-29-26(28(31)37)27(33-35(24)29)18-8-12-20(13-9-18)38-21-14-10-19(30)11-15-21/h3-15,24,32H,1,16-17H2,2H3,(H2,31,37).

What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenoxy)phenyl]-7-[2-[methyl(prop-2-enoyl)amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).