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

C22H19BrFN5O2 — CID 136983698

IUPAC2-(3-bromo-4-fluorophenyl)-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(F)c(Br)c3)nn21
InChIInChI=1S/C22H19BrFN5O2/c1-2-18(30)27-16-6-4-3-5-13(16)17-9-10-26-22-19(21(25)31)20(28-29(17)22)12-7-8-15(24)14(23)11-12/h2-8,11,17,26H,1,9-10H2,(H2,25,31)(H,27,30)
InChIKeyGMVXDNCTYYLQTI-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.08
Rot. Bonds5

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

2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983698) has the molecular formula C22H19BrFN5O2 and a molecular weight of 484.33 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983698
Molecular FormulaC22H19BrFN5O2
Molecular Weight484.33 g/mol
Exact Mass483.07
IUPAC Name2-(3-bromo-4-fluorophenyl)-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(F)c(Br)c3)nn21
InChIInChI=1S/C22H19BrFN5O2/c1-2-18(30)27-16-6-4-3-5-13(16)17-9-10-26-22-19(21(25)31)20(28-29(17)22)12-7-8-15(24)14(23)11-12/h2-8,11,17,26H,1,9-10H2,(H2,25,31)(H,27,30)
InChIKeyGMVXDNCTYYLQTI-UHFFFAOYSA-N
XLogP4.08
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983698) is 2-(3-bromo-4-fluorophenyl)-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-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-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(F)c(Br)c3)nn21.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GMVXDNCTYYLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O2/c1-2-18(30)27-16-6-4-3-5-13(16)17-9-10-26-22-19(21(25)31)20(28-29(17)22)12-7-8-15(24)14(23)11-12/h2-8,11,17,26H,1,9-10H2,(H2,25,31)(H,27,30).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).