3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea

C20H21Cl2N5O2 — CID 2800080

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)c1c2c(nn1C)CCCC2
InChIInChI=1S/C20H21Cl2N5O2/c1-11-17(18(25-29-11)16-13(21)8-6-9-14(16)22)23-20(28)26(2)19-12-7-4-5-10-15(12)24-27(19)3/h6,8-9H,4-5,7,10H2,1-3H3,(H,23,28)
InChIKeyJSCWVQKZZOHSOY-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.24
Rot. Bonds3

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea (PubChem CID 2800080) has the molecular formula C20H21Cl2N5O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea
PubChem CID2800080
Molecular FormulaC20H21Cl2N5O2
Molecular Weight434.33 g/mol
Exact Mass433.11
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)c1c2c(nn1C)CCCC2
InChIInChI=1S/C20H21Cl2N5O2/c1-11-17(18(25-29-11)16-13(21)8-6-9-14(16)22)23-20(28)26(2)19-12-7-4-5-10-15(12)24-27(19)3/h6,8-9H,4-5,7,10H2,1-3H3,(H,23,28)
InChIKeyJSCWVQKZZOHSOY-UHFFFAOYSA-N
XLogP5.24
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea (CID 2800080) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)c1c2c(nn1C)CCCC2.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The InChIKey is JSCWVQKZZOHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2/c1-11-17(18(25-29-11)16-13(21)8-6-9-14(16)22)23-20(28)26(2)19-12-7-4-5-10-15(12)24-27(19)3/h6,8-9H,4-5,7,10H2,1-3H3,(H,23,28).
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea has a molecular weight of 434.33 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea is sourced from PubChem (CID 2800080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).