N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide

C20H23N5O3S — CID 91920435

IUPACN-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2Cn3cccc3C(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C20H23N5O3S/c1-2-24-15-18(12-21-24)29(27,28)22-11-17-14-23-10-6-9-19(23)20(26)25(17)13-16-7-4-3-5-8-16/h3-10,12,15,17,22H,2,11,13-14H2,1H3
InChIKeyMRIYCVDXCLQTCN-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.71
Rot. Bonds7

About N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide

N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 91920435) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide
PubChem CID91920435
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2Cn3cccc3C(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C20H23N5O3S/c1-2-24-15-18(12-21-24)29(27,28)22-11-17-14-23-10-6-9-19(23)20(26)25(17)13-16-7-4-3-5-8-16/h3-10,12,15,17,22H,2,11,13-14H2,1H3
InChIKeyMRIYCVDXCLQTCN-UHFFFAOYSA-N
XLogP1.71
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dimethylphenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52934736
N-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52935189
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 118160922
US10889564, Example 25
CID 129104686
N-[[4-[[(2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 130431497
N-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 130431517
2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049772
2-[5-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049785
2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049831
1-methyl-4-methylsulfonyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 165415024
1-methyl-4-methylsulfonyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyrazole-3-carboxamide
CID 165415027
ethyl 4-({[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)piperidine-1-carboxylate
CID 3243572

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide (CID 91920435) is N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC2Cn3cccc3C(=O)N2Cc2ccccc2)cn1.
What is the InChIKey of N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is MRIYCVDXCLQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-24-15-18(12-21-24)29(27,28)22-11-17-14-23-10-6-9-19(23)20(26)25(17)13-16-7-4-3-5-8-16/h3-10,12,15,17,22H,2,11,13-14H2,1H3.
What are the key properties of N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91920435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).