1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

C18H22F3N5O2 — CID 71238601

IUPAC1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESCC(C)(C)/C=C/n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc(CO)nc1
InChIInChI=1S/C18H22F3N5O2/c1-17(2,3)6-7-26-14(8-15(25-26)18(19,20)21)10-23-16(28)24-12-4-5-13(11-27)22-9-12/h4-9,27H,10-11H2,1-3H3,(H2,23,24,28)/b7-6+
InChIKeyOWSOFGXBDIENPY-VOTSOKGWSA-N
MW397.40 g/mol
LogP3.63
Rot. Bonds5

About 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (PubChem CID 71238601) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
PubChem CID71238601
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESCC(C)(C)/C=C/n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc(CO)nc1
InChIInChI=1S/C18H22F3N5O2/c1-17(2,3)6-7-26-14(8-15(25-26)18(19,20)21)10-23-16(28)24-12-4-5-13(11-27)22-9-12/h4-9,27H,10-11H2,1-3H3,(H2,23,24,28)/b7-6+
InChIKeyOWSOFGXBDIENPY-VOTSOKGWSA-N
XLogP3.63
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (CID 71238601) is 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is CC(C)(C)/C=C/n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc(CO)nc1.
What is the InChIKey of 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The InChIKey is OWSOFGXBDIENPY-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-17(2,3)6-7-26-14(8-15(25-26)18(19,20)21)10-23-16(28)24-12-4-5-13(11-27)22-9-12/h4-9,27H,10-11H2,1-3H3,(H2,23,24,28)/b7-6+.
What are the key properties of 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea has a molecular weight of 397.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(E)-3,3-dimethylbut-1-enyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71238601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).