1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

C21H21N7OS — CID 88992754

IUPAC1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(C)c4)c3)nc2n1
InChIInChI=1S/C21H21N7OS/c1-3-28(30)21(29)26-19-8-7-17-20(25-19)24-18(11-22-17)16-10-23-27(13-16)12-15-6-4-5-14(2)9-15/h4-11,13,30H,3,12H2,1-2H3,(H,24,25,26,29)
InChIKeyHUTPLUMLMOXUCC-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds5

About 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (PubChem CID 88992754) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.

Molecular Properties

Compound Name1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
PubChem CID88992754
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(C)c4)c3)nc2n1
InChIInChI=1S/C21H21N7OS/c1-3-28(30)21(29)26-19-8-7-17-20(25-19)24-18(11-22-17)16-10-23-27(13-16)12-15-6-4-5-14(2)9-15/h4-11,13,30H,3,12H2,1-2H3,(H,24,25,26,29)
InChIKeyHUTPLUMLMOXUCC-UHFFFAOYSA-N
XLogP3.94
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691
1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 66556266
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
1,1-diethyl-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
CID 16730273
N,N-dimethyl-2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 39776190
4-[6-[(3-methylphenyl)methylamino]pyrido[2,3-b]pyrazin-3-yl]phenol
CID 135693240
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88993956
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
CID 163437076
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009
1-ethyl-3-[3-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 66556950

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The IUPAC name of 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (CID 88992754) is 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.
What is the SMILES notation for 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The canonical SMILES for 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is CCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(C)c4)c3)nc2n1.
What is the InChIKey of 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The InChIKey is HUTPLUMLMOXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-3-28(30)21(29)26-19-8-7-17-20(25-19)24-18(11-22-17)16-10-23-27(13-16)12-15-6-4-5-14(2)9-15/h4-11,13,30H,3,12H2,1-2H3,(H,24,25,26,29).
What are the key properties of 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea has a molecular weight of 419.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is sourced from PubChem (CID 88992754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).