1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea

C13H19F3N4O — CID 129480820

IUPAC1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC=CC[C@@H](CC)NC(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-4-6-10(5-2)18-12(21)19-11(13(14,15)16)9-7-17-20(3)8-9/h4,7-8,10-11H,1,5-6H2,2-3H3,(H2,18,19,21)/t10-,11+/m1/s1
InChIKeyIANKKVNEMNUHME-MNOVXSKESA-N
MW304.32 g/mol
LogP2.68
Rot. Bonds6

About 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 129480820) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID129480820
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC=CC[C@@H](CC)NC(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-4-6-10(5-2)18-12(21)19-11(13(14,15)16)9-7-17-20(3)8-9/h4,7-8,10-11H,1,5-6H2,2-3H3,(H2,18,19,21)/t10-,11+/m1/s1
InChIKeyIANKKVNEMNUHME-MNOVXSKESA-N
XLogP2.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 125140250
N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497243
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[(3S)-hex-5-en-3-yl]urea
CID 124887450
1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091756
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399
N-methyl-1-(1-methylpyrazol-4-yl)pent-4-en-2-amine
CID 116660539
1-methyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]pyrazole-4-sulfonamide
CID 154739343
1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea
CID 129432308
N-[1-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115704994

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 129480820) is 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea is C=CC[C@@H](CC)NC(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F.
What is the InChIKey of 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is IANKKVNEMNUHME-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-4-6-10(5-2)18-12(21)19-11(13(14,15)16)9-7-17-20(3)8-9/h4,7-8,10-11H,1,5-6H2,2-3H3,(H2,18,19,21)/t10-,11+/m1/s1.
What are the key properties of 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 304.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 129480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).