1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea

C22H23N7O2S — CID 88993956

IUPAC1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OCCO)cc4)c3)nc2n1
InChIInChI=1S/C22H23N7O2S/c1-2-23-22(32)28-20-8-7-18-21(27-20)26-19(12-24-18)16-11-25-29(14-16)13-15-3-5-17(6-4-15)31-10-9-30/h3-8,11-12,14,30H,2,9-10,13H2,1H3,(H2,23,26,27,28,32)
InChIKeyOLISHYQNXXQROV-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.61
Rot. Bonds8

About 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea

1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea (PubChem CID 88993956) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
PubChem CID88993956
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OCCO)cc4)c3)nc2n1
InChIInChI=1S/C22H23N7O2S/c1-2-23-22(32)28-20-8-7-18-21(27-20)26-19(12-24-18)16-11-25-29(14-16)13-15-3-5-17(6-4-15)31-10-9-30/h3-8,11-12,14,30H,2,9-10,13H2,1H3,(H2,23,26,27,28,32)
InChIKeyOLISHYQNXXQROV-UHFFFAOYSA-N
XLogP2.61
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea?
The IUPAC name of 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea (CID 88993956) is 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea is CCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OCCO)cc4)c3)nc2n1.
What is the InChIKey of 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea?
The InChIKey is OLISHYQNXXQROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-2-23-22(32)28-20-8-7-18-21(27-20)26-19(12-24-18)16-11-25-29(14-16)13-15-3-5-17(6-4-15)31-10-9-30/h3-8,11-12,14,30H,2,9-10,13H2,1H3,(H2,23,26,27,28,32).
What are the key properties of 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea?
1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea has a molecular weight of 449.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea is sourced from PubChem (CID 88993956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).