1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea

C26H28ClN5O3 — CID 171037912

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)23-15-19(32(30-23)18-7-4-6-17(27)14-18)16-28-25(35)29-21-8-5-9-22-20(21)10-11-24(34)31(22)12-13-33/h4-11,14-15,33H,12-13,16H2,1-3H3,(H2,28,29,35)
InChIKeyNKIMMNNZVGRQTR-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.45
Rot. Bonds6

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea (PubChem CID 171037912) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
PubChem CID171037912
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)23-15-19(32(30-23)18-7-4-6-17(27)14-18)16-28-25(35)29-21-8-5-9-22-20(21)10-11-24(34)31(22)12-13-33/h4-11,14-15,33H,12-13,16H2,1-3H3,(H2,28,29,35)
InChIKeyNKIMMNNZVGRQTR-UHFFFAOYSA-N
XLogP4.45
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea (CID 171037912) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea?
The InChIKey is NKIMMNNZVGRQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-26(2,3)23-15-19(32(30-23)18-7-4-6-17(27)14-18)16-28-25(35)29-21-8-5-9-22-20(21)10-11-24(34)31(22)12-13-33/h4-11,14-15,33H,12-13,16H2,1-3H3,(H2,28,29,35).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea has a molecular weight of 494.00 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea is sourced from PubChem (CID 171037912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).