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

C23H23N5O3 — CID 136983767

IUPAC2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C23H23N5O3/c1-2-19(29)26-14-16-12-13-25-23-20(22(24)30)21(27-28(16)23)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h2-11,16,25H,1,12-14H2,(H2,24,30)(H,26,29)
InChIKeyJTLIXOUWXJJHBC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.10
Rot. Bonds7

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

2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983767) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983767
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C23H23N5O3/c1-2-19(29)26-14-16-12-13-25-23-20(22(24)30)21(27-28(16)23)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h2-11,16,25H,1,12-14H2,(H2,24,30)(H,26,29)
InChIKeyJTLIXOUWXJJHBC-UHFFFAOYSA-N
XLogP3.10
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983767) is 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JTLIXOUWXJJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-19(29)26-14-16-12-13-25-23-20(22(24)30)21(27-28(16)23)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h2-11,16,25H,1,12-14H2,(H2,24,30)(H,26,29).
What are the key properties of 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).