1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

C16H22N4O — CID 78834613

IUPAC1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-11-14(17-15(21)18-16(3,4)5)12(2)20(19-11)13-9-7-6-8-10-13/h6-10H,1-5H3,(H2,17,18,21)
InChIKeyUGRGYGHNTPOYIC-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.41
Rot. Bonds2

About 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (PubChem CID 78834613) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
PubChem CID78834613
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-11-14(17-15(21)18-16(3,4)5)12(2)20(19-11)13-9-7-6-8-10-13/h6-10H,1-5H3,(H2,17,18,21)
InChIKeyUGRGYGHNTPOYIC-UHFFFAOYSA-N
XLogP3.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]propanamide
CID 51338271
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 47002122
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-phenylanilino)acetamide
CID 39912340
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
4-(4-acetamido-3,5-dimethylpyrazol-1-yl)benzoic acid
CID 50887848
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dimethylbenzamide
CID 16575158
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 111332644
2-(4-tert-butylphenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 24543226
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-methylanilino)acetamide
CID 78792945
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxane-4-carboxamide
CID 51279535

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (CID 78834613) is 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is Cc1nn(-c2ccccc2)c(C)c1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The InChIKey is UGRGYGHNTPOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-14(17-15(21)18-16(3,4)5)12(2)20(19-11)13-9-7-6-8-10-13/h6-10H,1-5H3,(H2,17,18,21).
What are the key properties of 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea has a molecular weight of 286.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 78834613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).