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

C25H27N5O3 — CID 136983756

IUPAC2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NC(C)(C)C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C25H27N5O3/c1-4-20(31)28-25(2,3)19-14-15-27-24-21(23(26)32)22(29-30(19)24)16-10-12-18(13-11-16)33-17-8-6-5-7-9-17/h4-13,19,27H,1,14-15H2,2-3H3,(H2,26,32)(H,28,31)
InChIKeyYZFPHIKBWCHEDW-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.88
Rot. Bonds7

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

2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983756) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983756
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NC(C)(C)C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C25H27N5O3/c1-4-20(31)28-25(2,3)19-14-15-27-24-21(23(26)32)22(29-30(19)24)16-10-12-18(13-11-16)33-17-8-6-5-7-9-17/h4-13,19,27H,1,14-15H2,2-3H3,(H2,26,32)(H,28,31)
InChIKeyYZFPHIKBWCHEDW-UHFFFAOYSA-N
XLogP3.88
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
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 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983756) is 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)NC(C)(C)C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YZFPHIKBWCHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-20(31)28-25(2,3)19-14-15-27-24-21(23(26)32)22(29-30(19)24)16-10-12-18(13-11-16)33-17-8-6-5-7-9-17/h4-13,19,27H,1,14-15H2,2-3H3,(H2,26,32)(H,28,31).
What are the key properties of 2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(4-phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.88, 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-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).