N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide

C23H21N5O3S — CID 90454752

IUPACN-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide
SMILESCC(C)c1c(-c2cccc(-c3cccc(NS(C)(=O)=O)c3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C23H21N5O3S/c1-14(2)20-21(26-22-18(12-24)13-25-28(22)23(20)29)17-8-4-6-15(10-17)16-7-5-9-19(11-16)27-32(3,30)31/h4-11,13-14,25,27H,1-3H3
InChIKeyKWJCLVIBMXWDBC-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.72
Rot. Bonds5

About N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide

N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide (PubChem CID 90454752) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide
PubChem CID90454752
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide
SMILESCC(C)c1c(-c2cccc(-c3cccc(NS(C)(=O)=O)c3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C23H21N5O3S/c1-14(2)20-21(26-22-18(12-24)13-25-28(22)23(20)29)17-8-4-6-15(10-17)16-7-5-9-19(11-16)27-32(3,30)31/h4-11,13-14,25,27H,1-3H3
InChIKeyKWJCLVIBMXWDBC-UHFFFAOYSA-N
XLogP3.72
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-oxo-6-propan-2-yl-5-(3-pyrazol-1-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454849
5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454641
3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N-propylbenzamide
CID 123418283
5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454687
5-(4-aminophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454741
5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454371
7-oxo-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426836
5-(1-methylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454574
7-oxo-5-(1-phenylpyrazol-4-yl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454565
4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide
CID 90454850
6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454701
5-(1-cyclopropylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 155533785

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide (CID 90454752) is N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide is CC(C)c1c(-c2cccc(-c3cccc(NS(C)(=O)=O)c3)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide?
The InChIKey is KWJCLVIBMXWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14(2)20-21(26-22-18(12-24)13-25-28(22)23(20)29)17-8-4-6-15(10-17)16-7-5-9-19(11-16)27-32(3,30)31/h4-11,13-14,25,27H,1-3H3.
What are the key properties of N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide?
N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90454752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).