N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C24H31N5O2 — CID 129418396

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCCc1ccc(-c2cc3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n3n2)cc1
InChIInChI=1S/C24H31N5O2/c1-5-18-9-11-19(12-10-18)21-13-22-24(31)28(26-17(4)29(22)27-21)14-23(30)25-20-8-6-7-15(2)16(20)3/h9-13,15-16,20H,5-8,14H2,1-4H3,(H,25,30)/t15-,16+,20+/m0/s1
InChIKeyYLTNNTDDJFHFFP-RZQQEMMASA-N
MW421.55 g/mol
LogP3.37
Rot. Bonds5

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 129418396) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID129418396
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCCc1ccc(-c2cc3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n3n2)cc1
InChIInChI=1S/C24H31N5O2/c1-5-18-9-11-19(12-10-18)21-13-22-24(31)28(26-17(4)29(22)27-21)14-23(30)25-20-8-6-7-15(2)16(20)3/h9-13,15-16,20H,5-8,14H2,1-4H3,(H,25,30)/t15-,16+,20+/m0/s1
InChIKeyYLTNNTDDJFHFFP-RZQQEMMASA-N
XLogP3.37
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 92678847
N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884973
N-cycloheptyl-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953606
N-[2-(4-ethoxyphenyl)ethyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 20953669
N-(2,3-dimethylcyclohexyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514376
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-methylcyclohexyl)acetamide
CID 20884971
2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-propylacetamide
CID 20953619
N-(2-methylcyclohexyl)-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20893453
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 20953754

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 129418396) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is CCc1ccc(-c2cc3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n3n2)cc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is YLTNNTDDJFHFFP-RZQQEMMASA-N. The full InChI is InChI=1S/C24H31N5O2/c1-5-18-9-11-19(12-10-18)21-13-22-24(31)28(26-17(4)29(22)27-21)14-23(30)25-20-8-6-7-15(2)16(20)3/h9-13,15-16,20H,5-8,14H2,1-4H3,(H,25,30)/t15-,16+,20+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 129418396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).