1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea

C16H21ClN4O — CID 2811755

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H21ClN4O/c1-10-11(17)7-6-8-12(10)18-15(22)19-14-9-13(16(2,3)4)20-21(14)5/h6-9H,1-5H3,(H2,18,19,22)
InChIKeyZHNSKANEAYHFKN-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.32
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea (PubChem CID 2811755) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea
PubChem CID2811755
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H21ClN4O/c1-10-11(17)7-6-8-12(10)18-15(22)19-14-9-13(16(2,3)4)20-21(14)5/h6-9H,1-5H3,(H2,18,19,22)
InChIKeyZHNSKANEAYHFKN-UHFFFAOYSA-N
XLogP4.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea (CID 2811755) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)nn1C.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is ZHNSKANEAYHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-10-11(17)7-6-8-12(10)18-15(22)19-14-9-13(16(2,3)4)20-21(14)5/h6-9H,1-5H3,(H2,18,19,22).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 320.82 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 2811755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).