N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H19FN6O2S — CID 139421602

IUPACN-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(F)c(-c2nn(CC=O)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C21H19FN6O2S/c1-13(2)31-14-4-5-17(22)15(10-14)19-18(12-27(26-19)8-9-29)25-21(30)16-11-24-28-7-3-6-23-20(16)28/h3-7,9-13H,8H2,1-2H3,(H,25,30)
InChIKeySQZWADTWPHJPNH-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.68
Rot. Bonds7

About N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421602) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421602
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC NameN-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(F)c(-c2nn(CC=O)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C21H19FN6O2S/c1-13(2)31-14-4-5-17(22)15(10-14)19-18(12-27(26-19)8-9-29)25-21(30)16-11-24-28-7-3-6-23-20(16)28/h3-7,9-13H,8H2,1-2H3,(H,25,30)
InChIKeySQZWADTWPHJPNH-UHFFFAOYSA-N
XLogP3.68
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421602) is N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(F)c(-c2nn(CC=O)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SQZWADTWPHJPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-13(2)31-14-4-5-17(22)15(10-14)19-18(12-27(26-19)8-9-29)25-21(30)16-11-24-28-7-3-6-23-20(16)28/h3-7,9-13H,8H2,1-2H3,(H,25,30).
What are the key properties of N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-5-propan-2-ylsulfanylphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).