1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

C15H22F3N5O2 — CID 155951431

IUPAC1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESCn1cc(CCCNC(=O)NC2CCCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C15H22F3N5O2/c1-22-9-11(8-20-22)4-2-6-19-14(25)21-12-5-3-7-23(13(12)24)10-15(16,17)18/h8-9,12H,2-7,10H2,1H3,(H2,19,21,25)
InChIKeyFKRBSULQNKEMKE-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.21
Rot. Bonds6

About 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (PubChem CID 155951431) has the molecular formula C15H22F3N5O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
PubChem CID155951431
Molecular FormulaC15H22F3N5O2
Molecular Weight361.37 g/mol
Exact Mass361.17
IUPAC Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESCn1cc(CCCNC(=O)NC2CCCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C15H22F3N5O2/c1-22-9-11(8-20-22)4-2-6-19-14(25)21-12-5-3-7-23(13(12)24)10-15(16,17)18/h8-9,12H,2-7,10H2,1H3,(H2,19,21,25)
InChIKeyFKRBSULQNKEMKE-UHFFFAOYSA-N
XLogP1.21
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-N-[3-(1-methylpyrazol-4-yl)propyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 71969908
1-[3-(1-Methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 72018138
N~1~,N~1~,N~3~-trimethyl-N~3~-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-piperidinedicarboxamide
CID 72887361
1-isopropyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72919300
5-[1-[2-(1-Methylpyrazol-4-yl)cyclopropanecarbonyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 75526383
2-amino-6-{4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperazin-1-yl}pyrimidin-4(3H)-one
CID 136930428
1-[4-(2,2-Difluoropropylamino)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 145332322
2-[4-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 169691620
2-[4-[[1-(Trifluoromethyl)pyrazol-4-yl]methyl]piperidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 169691919
(2R)-2-amino-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
CID 177907819
(2R)-2-amino-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide;hydrochloride
CID 177908063
2-[4-[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 51136170

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (CID 155951431) is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is Cn1cc(CCCNC(=O)NC2CCCN(CC(F)(F)F)C2=O)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The InChIKey is FKRBSULQNKEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2/c1-22-9-11(8-20-22)4-2-6-19-14(25)21-12-5-3-7-23(13(12)24)10-15(16,17)18/h8-9,12H,2-7,10H2,1H3,(H2,19,21,25).
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea has a molecular weight of 361.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is sourced from PubChem (CID 155951431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).