1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C19H28N4O — CID 95760938

IUPAC1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCC[C@](C)(NC(=O)N[C@@H](C)c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C19H28N4O/c1-7-19(5,16-11-9-8-10-12-16)21-18(24)20-13(2)17-14(3)22-23(6)15(17)4/h8-13H,7H2,1-6H3,(H2,20,21,24)/t13-,19-/m0/s1
InChIKeyNFCHHCPIKRSGNE-DJJJIMSYSA-N
MW328.46 g/mol
LogP3.72
Rot. Bonds5

About 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 95760938) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID95760938
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCC[C@](C)(NC(=O)N[C@@H](C)c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C19H28N4O/c1-7-19(5,16-11-9-8-10-12-16)21-18(24)20-13(2)17-14(3)22-23(6)15(17)4/h8-13H,7H2,1-6H3,(H2,20,21,24)/t13-,19-/m0/s1
InChIKeyNFCHHCPIKRSGNE-DJJJIMSYSA-N
XLogP3.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea with MolForge

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Related Compounds

1-(1-phenylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 60595650
2-(3-fluorophenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588665
1-[(2R)-1-(3-methylphenoxy)propan-2-yl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95733895
N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586
5-ethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 91788462
2,2-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
CID 103460633
1-[2-(3-methoxyphenoxy)ethyl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95032730
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
N-[2,6-dimethyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoylamino]phenyl]acetamide
CID 71883835
2-(3-methoxyphenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588667
2-[(4-fluorophenyl)methyl-methylamino]-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 118783624
2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentanoic acid
CID 65055851

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 95760938) is 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is CC[C@](C)(NC(=O)N[C@@H](C)c1c(C)nn(C)c1C)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is NFCHHCPIKRSGNE-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-7-19(5,16-11-9-8-10-12-16)21-18(24)20-13(2)17-14(3)22-23(6)15(17)4/h8-13H,7H2,1-6H3,(H2,20,21,24)/t13-,19-/m0/s1.
What are the key properties of 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 328.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-phenylbutan-2-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 95760938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).