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

C25H27N5O4 — CID 136983790

IUPAC2-(3-methoxy-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(OC)c3)nn21
InChIInChI=1S/C25H27N5O4/c1-3-21(31)28-14-18-11-12-27-25-22(24(26)32)23(29-30(18)25)17-9-10-19(20(13-17)33-2)34-15-16-7-5-4-6-8-16/h3-10,13,18,27H,1,11-12,14-15H2,2H3,(H2,26,32)(H,28,31)
InChIKeyHFURBJVLBSPUAC-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.90
Rot. Bonds9

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

2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983790) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983790
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-(3-methoxy-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(OC)c3)nn21
InChIInChI=1S/C25H27N5O4/c1-3-21(31)28-14-18-11-12-27-25-22(24(26)32)23(29-30(18)25)17-9-10-19(20(13-17)33-2)34-15-16-7-5-4-6-8-16/h3-10,13,18,27H,1,11-12,14-15H2,2H3,(H2,26,32)(H,28,31)
InChIKeyHFURBJVLBSPUAC-UHFFFAOYSA-N
XLogP2.90
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983790) is 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(3-methoxy-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(OC)c3)nn21.
What is the InChIKey of 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HFURBJVLBSPUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-21(31)28-14-18-11-12-27-25-22(24(26)32)23(29-30(18)25)17-9-10-19(20(13-17)33-2)34-15-16-7-5-4-6-8-16/h3-10,13,18,27H,1,11-12,14-15H2,2H3,(H2,26,32)(H,28,31).
What are the key properties of 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).