3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H21ClN4O2 — CID 971950

IUPAC3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H21ClN4O2/c1-10-13(11(2)21(4)19-10)9-20(3)16(22)18-14-8-12(17)6-7-15(14)23-5/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyUYJFVKCIYRPRHN-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.36
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 971950) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID971950
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H21ClN4O2/c1-10-13(11(2)21(4)19-10)9-20(3)16(22)18-14-8-12(17)6-7-15(14)23-5/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyUYJFVKCIYRPRHN-UHFFFAOYSA-N
XLogP3.36
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 971950) is 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is COc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is UYJFVKCIYRPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10-13(11(2)21(4)19-10)9-20(3)16(22)18-14-8-12(17)6-7-15(14)23-5/h6-8H,9H2,1-5H3,(H,18,22).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 336.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).