1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea

C16H20F3N5O — CID 154840300

IUPAC1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea
SMILESCC(NC(=O)Nc1ccn(-c2ncccc2C(F)(F)F)n1)C(C)(C)C
InChIInChI=1S/C16H20F3N5O/c1-10(15(2,3)4)21-14(25)22-12-7-9-24(23-12)13-11(16(17,18)19)6-5-8-20-13/h5-10H,1-4H3,(H2,21,22,23,25)
InChIKeyJYQPLSSCGOETQA-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.84
Rot. Bonds3

About 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea

1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea (PubChem CID 154840300) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea
PubChem CID154840300
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea
SMILESCC(NC(=O)Nc1ccn(-c2ncccc2C(F)(F)F)n1)C(C)(C)C
InChIInChI=1S/C16H20F3N5O/c1-10(15(2,3)4)21-14(25)22-12-7-9-24(23-12)13-11(16(17,18)19)6-5-8-20-13/h5-10H,1-4H3,(H2,21,22,23,25)
InChIKeyJYQPLSSCGOETQA-UHFFFAOYSA-N
XLogP3.84
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea (CID 154840300) is 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea is CC(NC(=O)Nc1ccn(-c2ncccc2C(F)(F)F)n1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea?
The InChIKey is JYQPLSSCGOETQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-10(15(2,3)4)21-14(25)22-12-7-9-24(23-12)13-11(16(17,18)19)6-5-8-20-13/h5-10H,1-4H3,(H2,21,22,23,25).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea?
1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea has a molecular weight of 355.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]urea is sourced from PubChem (CID 154840300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).