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

C14H20F3N5O2 — CID 96524449

IUPAC1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCn1cc(CCCNC(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C14H20F3N5O2/c1-21-8-10(7-19-21)3-2-5-18-13(24)20-11-4-6-22(12(11)23)9-14(15,16)17/h7-8,11H,2-6,9H2,1H3,(H2,18,20,24)/t11-/m0/s1
InChIKeyCXRXSYLVGPHSOF-NSHDSACASA-N
MW347.34 g/mol
LogP0.82
Rot. Bonds6

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

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 96524449) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID96524449
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCn1cc(CCCNC(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C14H20F3N5O2/c1-21-8-10(7-19-21)3-2-5-18-13(24)20-11-4-6-22(12(11)23)9-14(15,16)17/h7-8,11H,2-6,9H2,1H3,(H2,18,20,24)/t11-/m0/s1
InChIKeyCXRXSYLVGPHSOF-NSHDSACASA-N
XLogP0.82
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.82
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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 120932603
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95767117
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505787
1-(2,3-dihydro-1H-inden-2-yl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 86791947
4-(methylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butanamide;hydrochloride
CID 119784798
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924536
1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505788
(3S)-1-ethyl-3-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-3-carboxamide
CID 97186910
3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 95741142
1-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazole-4-sulfonamide
CID 136516663

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 96524449) is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cn1cc(CCCNC(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is CXRXSYLVGPHSOF-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-21-8-10(7-19-21)3-2-5-18-13(24)20-11-4-6-22(12(11)23)9-14(15,16)17/h7-8,11H,2-6,9H2,1H3,(H2,18,20,24)/t11-/m0/s1.
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 347.34 g/mol, XLogP of 0.82, 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-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 96524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).