N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16N4O — CID 98413094

IUPACN-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIInChI=1S/C22H16N4O/c1-3-16-8-7-11-18(14-16)25(2)22(27)19-15-24-26-20(12-13-23-21(19)26)17-9-5-4-6-10-17/h1,4-15H,2H3
InChIKeyBWISUATXUDJMKY-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.65
Rot. Bonds3

About N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 98413094) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID98413094
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC NameN-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIInChI=1S/C22H16N4O/c1-3-16-8-7-11-18(14-16)25(2)22(27)19-15-24-26-20(12-13-23-21(19)26)17-9-5-4-6-10-17/h1,4-15H,2H3
InChIKeyBWISUATXUDJMKY-UHFFFAOYSA-N
XLogP3.65
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 98413094) is N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1cccc(N(C)C(=O)c2cnn3c(-c4ccccc4)ccnc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BWISUATXUDJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-3-16-8-7-11-18(14-16)25(2)22(27)19-15-24-26-20(12-13-23-21(19)26)17-9-5-4-6-10-17/h1,4-15H,2H3.
What are the key properties of N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-N-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 98413094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).