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

C21H18F3N7S — CID 66556266

IUPAC1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCc1cccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC(F)(F)F)nc4n3)cn2)c1
InChIInChI=1S/C21H18F3N7S/c1-13-3-2-4-14(7-13)10-31-11-15(8-27-31)17-9-25-16-5-6-18(29-19(16)28-17)30-20(32)26-12-21(22,23)24/h2-9,11H,10,12H2,1H3,(H2,26,28,29,30,32)
InChIKeyFFQFPHPQKMMBSG-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.09
Rot. Bonds5

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

1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 66556266) has the molecular formula C21H18F3N7S and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID66556266
Molecular FormulaC21H18F3N7S
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCc1cccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC(F)(F)F)nc4n3)cn2)c1
InChIInChI=1S/C21H18F3N7S/c1-13-3-2-4-14(7-13)10-31-11-15(8-27-31)17-9-25-16-5-6-18(29-19(16)28-17)30-20(32)26-12-21(22,23)24/h2-9,11H,10,12H2,1H3,(H2,26,28,29,30,32)
InChIKeyFFQFPHPQKMMBSG-UHFFFAOYSA-N
XLogP4.09
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992754
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
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-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
CID 163437076
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
3-[(4-pyrido[2,3-b]pyrazin-3-ylpyrazol-1-yl)methyl]aniline
CID 141348313
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691
N,N-dimethyl-2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 39776190
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19344014
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 66556266) is 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea is Cc1cccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC(F)(F)F)nc4n3)cn2)c1.
What is the InChIKey of 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is FFQFPHPQKMMBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7S/c1-13-3-2-4-14(7-13)10-31-11-15(8-27-31)17-9-25-16-5-6-18(29-19(16)28-17)30-20(32)26-12-21(22,23)24/h2-9,11H,10,12H2,1H3,(H2,26,28,29,30,32).
What are the key properties of 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 457.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 66556266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).