1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H22F3N5O — CID 94031050

IUPAC1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-11(8-22-5-2-4-19-22)20-13(23)18-7-12-3-6-21(9-12)10-14(15,16)17/h2,4-5,11-12H,3,6-10H2,1H3,(H2,18,20,23)/t11-,12-/m1/s1
InChIKeyMTOVVAZQFPMHIK-VXGBXAGGSA-N
MW333.36 g/mol
LogP1.46
Rot. Bonds6

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

1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 94031050) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID94031050
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-11(8-22-5-2-4-19-22)20-13(23)18-7-12-3-6-21(9-12)10-14(15,16)17/h2,4-5,11-12H,3,6-10H2,1H3,(H2,18,20,23)/t11-,12-/m1/s1
InChIKeyMTOVVAZQFPMHIK-VXGBXAGGSA-N
XLogP1.46
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 94031050) is 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is C[C@H](Cn1cccn1)NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is MTOVVAZQFPMHIK-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-11(8-22-5-2-4-19-22)20-13(23)18-7-12-3-6-21(9-12)10-14(15,16)17/h2,4-5,11-12H,3,6-10H2,1H3,(H2,18,20,23)/t11-,12-/m1/s1.
What are the key properties of 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 333.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94031050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).