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

C24H25N5O3 — CID 136983710

IUPAC2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C)c(OC)c3)nn21
InChIInChI=1S/C24H25N5O3/c1-4-20(30)27-17-8-6-5-7-16(17)18-11-12-26-24-21(23(25)31)22(28-29(18)24)15-10-9-14(2)19(13-15)32-3/h4-10,13,18,26H,1,11-12H2,2-3H3,(H2,25,31)(H,27,30)
InChIKeyPBPKJBZMRXWDIR-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.50
Rot. Bonds6

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

2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983710) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983710
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C)c(OC)c3)nn21
InChIInChI=1S/C24H25N5O3/c1-4-20(30)27-17-8-6-5-7-16(17)18-11-12-26-24-21(23(25)31)22(28-29(18)24)15-10-9-14(2)19(13-15)32-3/h4-10,13,18,26H,1,11-12H2,2-3H3,(H2,25,31)(H,27,30)
InChIKeyPBPKJBZMRXWDIR-UHFFFAOYSA-N
XLogP3.50
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.50
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-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983710) is 2-(3-methoxy-4-methylphenyl)-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-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(3-methoxy-4-methylphenyl)-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(C)c(OC)c3)nn21.
What is the InChIKey of 2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PBPKJBZMRXWDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-4-20(30)27-17-8-6-5-7-16(17)18-11-12-26-24-21(23(25)31)22(28-29(18)24)15-10-9-14(2)19(13-15)32-3/h4-10,13,18,26H,1,11-12H2,2-3H3,(H2,25,31)(H,27,30).
What are the key properties of 2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).