1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C14H22F3N5O — CID 91650103

IUPAC1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCc1[nH]ncc1CNC(=O)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N5O/c1-10-12(8-20-21-10)7-19-13(23)18-6-11-2-4-22(5-3-11)9-14(15,16)17/h8,11H,2-7,9H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyQRYSEUHPMMQATR-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.79
Rot. Bonds5

About 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 91650103) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID91650103
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCc1[nH]ncc1CNC(=O)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N5O/c1-10-12(8-20-21-10)7-19-13(23)18-6-11-2-4-22(5-3-11)9-14(15,16)17/h8,11H,2-7,9H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyQRYSEUHPMMQATR-UHFFFAOYSA-N
XLogP1.79
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 91650103) is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is Cc1[nH]ncc1CNC(=O)NCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is QRYSEUHPMMQATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-10-12(8-20-21-10)7-19-13(23)18-6-11-2-4-22(5-3-11)9-14(15,16)17/h8,11H,2-7,9H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 333.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91650103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).