(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H22N8O3S — CID 135995839

IUPAC(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21
InChIInChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15+,16-/m0/s1
InChIKeyPMQMYTKXFOJWFH-XZJROXQQSA-N
MW430.49 g/mol
LogP0.63
Rot. Bonds4

About (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135995839) has the molecular formula C18H22N8O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135995839
Molecular FormulaC18H22N8O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21
InChIInChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15+,16-/m0/s1
InChIKeyPMQMYTKXFOJWFH-XZJROXQQSA-N
XLogP0.63
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810464
(5S,6S,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135995787
N-(2,4-dimethylphenyl)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135636321
(5S,6R,7S)-N-(2,4-dimethylphenyl)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135995844
(5R,6R,7S)-N-(4-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958820
(5R,6R,7S)-7-(4-ethylphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958847
1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4-sulfamoylphenyl)urea
CID 136540795
(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828957
1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-4-sulfonamide
CID 22774819
(5S,6R,7R)-5-methyl-7-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135882095
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
N-(4-hydroxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285310

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135995839) is (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn(C)cc1[C@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21.
What is the InChIKey of (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PMQMYTKXFOJWFH-XZJROXQQSA-N. The full InChI is InChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15+,16-/m0/s1.
What are the key properties of (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135995839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).