1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

C23H23N7O2S — CID 88994009

IUPAC1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OC)c(OC)c4)c3)nc2n1
InChIInChI=1S/C23H23N7O2S/c1-4-9-24-23(33)29-21-8-6-17-22(28-21)27-18(12-25-17)16-11-26-30(14-16)13-15-5-7-19(31-2)20(10-15)32-3/h4-8,10-12,14H,1,9,13H2,2-3H3,(H2,24,27,28,29,33)
InChIKeyMIBJRBFMUSTTOH-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.43
Rot. Bonds8

About 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (PubChem CID 88994009) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
PubChem CID88994009
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OC)c(OC)c4)c3)nc2n1
InChIInChI=1S/C23H23N7O2S/c1-4-9-24-23(33)29-21-8-6-17-22(28-21)27-18(12-25-17)16-11-26-30(14-16)13-15-5-7-19(31-2)20(10-15)32-3/h4-8,10-12,14H,1,9,13H2,2-3H3,(H2,24,27,28,29,33)
InChIKeyMIBJRBFMUSTTOH-UHFFFAOYSA-N
XLogP3.43
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88993956
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
CID 163437076
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010
1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 66556266
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-[3-(6-chloro-2-pyridinyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994067
1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994375
1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 163863047
1-prop-2-enyl-3-pyrido[2,3-b]pyrazin-6-ylthiourea
CID 86011890
1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992754
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (CID 88994009) is 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccc(OC)c(OC)c4)c3)nc2n1.
What is the InChIKey of 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The InChIKey is MIBJRBFMUSTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-4-9-24-23(33)29-21-8-6-17-22(28-21)27-18(12-25-17)16-11-26-30(14-16)13-15-5-7-19(31-2)20(10-15)32-3/h4-8,10-12,14H,1,9,13H2,2-3H3,(H2,24,27,28,29,33).
What are the key properties of 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea has a molecular weight of 461.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 88994009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).