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

C29H27N5O3 — CID 136983730

IUPAC7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N(C)c1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C29H27N5O3/c1-3-25(35)33(2)23-12-8-7-11-22(23)24-17-18-31-29-26(28(30)36)27(32-34(24)29)19-13-15-21(16-14-19)37-20-9-5-4-6-10-20/h3-16,24,31H,1,17-18H2,2H3,(H2,30,36)
InChIKeyZUKLWMMHDKSDMF-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.00
Rot. Bonds7

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

7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983730) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983730
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N(C)c1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C29H27N5O3/c1-3-25(35)33(2)23-12-8-7-11-22(23)24-17-18-31-29-26(28(30)36)27(32-34(24)29)19-13-15-21(16-14-19)37-20-9-5-4-6-10-20/h3-16,24,31H,1,17-18H2,2H3,(H2,30,36)
InChIKeyZUKLWMMHDKSDMF-UHFFFAOYSA-N
XLogP5.00
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 55.00
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 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983730) is 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N(C)c1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.
What is the InChIKey of 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZUKLWMMHDKSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-3-25(35)33(2)23-12-8-7-11-22(23)24-17-18-31-29-26(28(30)36)27(32-34(24)29)19-13-15-21(16-14-19)37-20-9-5-4-6-10-20/h3-16,24,31H,1,17-18H2,2H3,(H2,30,36).
What are the key properties of 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[methyl(prop-2-enoyl)amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).