2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H19N5O3 — CID 121259231

IUPAC2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2oc(C(C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H19N5O3/c1-3-16-11-7-12-18-19(16)22(32)20(17-9-5-4-6-10-17)23(34-18)15(2)29-26(33)21-24(27)30-31-14-8-13-28-25(21)31/h1,4-15H,2H3,(H2,27,30)(H,29,33)
InChIKeyHNRIMCQZFAROJT-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.56
Rot. Bonds4

About 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259231) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259231
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Name2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2oc(C(C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H19N5O3/c1-3-16-11-7-12-18-19(16)22(32)20(17-9-5-4-6-10-17)23(34-18)15(2)29-26(33)21-24(27)30-31-14-8-13-28-25(21)31/h1,4-15H,2H3,(H2,27,30)(H,29,33)
InChIKeyHNRIMCQZFAROJT-UHFFFAOYSA-N
XLogP3.56
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259231) is 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1cccc2oc(C(C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HNRIMCQZFAROJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3/c1-3-16-11-7-12-18-19(16)22(32)20(17-9-5-4-6-10-17)23(34-18)15(2)29-26(33)21-24(27)30-31-14-8-13-28-25(21)31/h1,4-15H,2H3,(H2,27,30)(H,29,33).
What are the key properties of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).