1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea

C14H23F2N5O — CID 138028312

IUPAC1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)n1nccc1NC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C14H23F2N5O/c1-14(2,3)21-12(4-6-17-21)19-13(22)18-10-5-7-20(8-10)9-11(15)16/h4,6,10-11H,5,7-9H2,1-3H3,(H2,18,19,22)
InChIKeyXHTQMNYLRMQXLK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.10
Rot. Bonds4

About 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea

1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 138028312) has the molecular formula C14H23F2N5O and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea
PubChem CID138028312
Molecular FormulaC14H23F2N5O
Molecular Weight315.37 g/mol
Exact Mass315.19
IUPAC Name1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)n1nccc1NC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C14H23F2N5O/c1-14(2,3)21-12(4-6-17-21)19-13(22)18-10-5-7-20(8-10)9-11(15)16/h4,6,10-11H,5,7-9H2,1-3H3,(H2,18,19,22)
InChIKeyXHTQMNYLRMQXLK-UHFFFAOYSA-N
XLogP2.10
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea (CID 138028312) is 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea is CC(C)(C)n1nccc1NC(=O)NC1CCN(CC(F)F)C1.
What is the InChIKey of 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is XHTQMNYLRMQXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5O/c1-14(2,3)21-12(4-6-17-21)19-13(22)18-10-5-7-20(8-10)9-11(15)16/h4,6,10-11H,5,7-9H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea?
1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 315.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 138028312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).