1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C11H16F3N5O — CID 47252731

IUPAC1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)Nc1cn[nH]c1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)7-19-2-1-8(6-19)3-15-10(20)18-9-4-16-17-5-9/h4-5,8H,1-3,6-7H2,(H,16,17)(H2,15,18,20)
InChIKeyLLCYPDZONACASH-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.42
Rot. Bonds4

About 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 47252731) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID47252731
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)Nc1cn[nH]c1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)7-19-2-1-8(6-19)3-15-10(20)18-9-4-16-17-5-9/h4-5,8H,1-3,6-7H2,(H,16,17)(H2,15,18,20)
InChIKeyLLCYPDZONACASH-UHFFFAOYSA-N
XLogP1.42
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 47252731) is 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is LLCYPDZONACASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)7-19-2-1-8(6-19)3-15-10(20)18-9-4-16-17-5-9/h4-5,8H,1-3,6-7H2,(H,16,17)(H2,15,18,20).
What are the key properties of 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 291.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 47252731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).