1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea

C20H20ClF3N6O2 — CID 71237892

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
SMILESCN(CCO)c1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cn1
InChIInChI=1S/C20H20ClF3N6O2/c1-29(7-8-31)18-6-5-14(11-25-18)27-19(32)26-12-16-10-17(20(22,23)24)28-30(16)15-4-2-3-13(21)9-15/h2-6,9-11,31H,7-8,12H2,1H3,(H2,26,27,32)
InChIKeyIHHHKDWCOMRUFZ-UHFFFAOYSA-N
MW468.87 g/mol
LogP3.69
Rot. Bonds7

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea (PubChem CID 71237892) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
PubChem CID71237892
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
SMILESCN(CCO)c1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cn1
InChIInChI=1S/C20H20ClF3N6O2/c1-29(7-8-31)18-6-5-14(11-25-18)27-19(32)26-12-16-10-17(20(22,23)24)28-30(16)15-4-2-3-13(21)9-15/h2-6,9-11,31H,7-8,12H2,1H3,(H2,26,27,32)
InChIKeyIHHHKDWCOMRUFZ-UHFFFAOYSA-N
XLogP3.69
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea (CID 71237892) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea is CN(CCO)c1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The InChIKey is IHHHKDWCOMRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-29(7-8-31)18-6-5-14(11-25-18)27-19(32)26-12-16-10-17(20(22,23)24)28-30(16)15-4-2-3-13(21)9-15/h2-6,9-11,31H,7-8,12H2,1H3,(H2,26,27,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea has a molecular weight of 468.87 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea is sourced from PubChem (CID 71237892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).