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

C28H25ClN6O3 — CID 136983786

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

2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983786) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136983786
• Molecular Formula: C28H25ClN6O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)nn21
• InChI: InChI=1S/C28H25ClN6O3/c1-2-24(36)33-21-9-4-3-8-19(21)22-12-14-32-28-25(27(30)37)26(34-35(22)28)17-10-11-23(20(29)15-17)38-16-18-7-5-6-13-31-18/h2-11,13,15,22,32H,1,12,14,16H2,(H2,30,37)(H,33,36)
• InChIKey: DMNBLZGDPWIMPA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983786) is 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)nn21.

What is the InChIKey of 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DMNBLZGDPWIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-2-24(36)33-21-9-4-3-8-19(21)22-12-14-32-28-25(27(30)37)26(34-35(22)28)17-10-11-23(20(29)15-17)38-16-18-7-5-6-13-31-18/h2-11,13,15,22,32H,1,12,14,16H2,(H2,30,37)(H,33,36).

What are the key properties of 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).