1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea

C20H22ClF3N6O2 — CID 144516101

IUPAC1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
SMILESCN(CCO)c1ccc(NC(=O)NCC2CC(C(F)(F)F)=NN2c2cccc(Cl)c2)cn1
InChIInChI=1S/C20H22ClF3N6O2/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/h2-6,9,11,16,31H,7-8,10,12H2,1H3,(H2,26,27,32)
InChIKeyCZCQBYRJBRYLBT-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.48
Rot. Bonds7

About 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea

1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea (PubChem CID 144516101) has the molecular formula C20H22ClF3N6O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
PubChem CID144516101
Molecular FormulaC20H22ClF3N6O2
Molecular Weight470.88 g/mol
Exact Mass470.14
IUPAC Name1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
SMILESCN(CCO)c1ccc(NC(=O)NCC2CC(C(F)(F)F)=NN2c2cccc(Cl)c2)cn1
InChIInChI=1S/C20H22ClF3N6O2/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/h2-6,9,11,16,31H,7-8,10,12H2,1H3,(H2,26,27,32)
InChIKeyCZCQBYRJBRYLBT-UHFFFAOYSA-N
XLogP3.48
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 163860529
2-(3-tert-butylphenoxy)-N-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]acetamide
CID 71625205
N-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 71625320
6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 175301660
1-[1-(3-chlorophenyl)-2-methoxyethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 154837822
3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
CID 113013695
N-[6-[butyl(methyl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113015372
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea
CID 71237933
1-(3-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 78854945
1-[6-(dimethylamino)-3-pyridinyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936304
1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162603971

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea (CID 144516101) is 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea is CN(CCO)c1ccc(NC(=O)NCC2CC(C(F)(F)F)=NN2c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
The InChIKey is CZCQBYRJBRYLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2/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/h2-6,9,11,16,31H,7-8,10,12H2,1H3,(H2,26,27,32).
What are the key properties of 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea?
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea has a molecular weight of 470.88 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea is sourced from PubChem (CID 144516101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).