N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C29H33N5O3S — CID 53134745

IUPACN-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1cccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C29H33N5O3S/c1-5-22-10-9-11-24(17-22)31-29(35)27-26(28-30-20(3)16-21(4)34(28)32-27)23-13-12-19(2)25(18-23)38(36,37)33-14-7-6-8-15-33/h9-13,16-18H,5-8,14-15H2,1-4H3,(H,31,35)
InChIKeyCMQLFHVDGMXZQD-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.31
Rot. Bonds6

About N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 53134745) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID53134745
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC NameN-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1cccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C29H33N5O3S/c1-5-22-10-9-11-24(17-22)31-29(35)27-26(28-30-20(3)16-21(4)34(28)32-27)23-13-12-19(2)25(18-23)38(36,37)33-14-7-6-8-15-33/h9-13,16-18H,5-8,14-15H2,1-4H3,(H,31,35)
InChIKeyCMQLFHVDGMXZQD-UHFFFAOYSA-N
XLogP5.31
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134774
N-(3-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134684
N-(3-ethylphenyl)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 46395939
N-(4-chlorophenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134699
N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134702
N-(3-fluorophenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134763
3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134650
N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134765
N-(2-methoxyphenyl)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134649
3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98245781
3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134680
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 32638426

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 53134745) is N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1cccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CMQLFHVDGMXZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-5-22-10-9-11-24(17-22)31-29(35)27-26(28-30-20(3)16-21(4)34(28)32-27)23-13-12-19(2)25(18-23)38(36,37)33-14-7-6-8-15-33/h9-13,16-18H,5-8,14-15H2,1-4H3,(H,31,35).
What are the key properties of N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 53134745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).