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

C19H28N4O2 — CID 97065175

IUPAC1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)N[C@@H](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H28N4O2/c1-13(12-18(24)16-8-6-5-7-9-16)21-19(25)20-11-10-17-14(2)22-23(4)15(17)3/h5-9,13,18,24H,10-12H2,1-4H3,(H2,20,21,25)/t13-,18+/m0/s1
InChIKeyXEBAHZPJNSOMIH-SCLBCKFNSA-N
MW344.46 g/mol
LogP2.39
Rot. Bonds7

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

1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 97065175) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID97065175
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)N[C@@H](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H28N4O2/c1-13(12-18(24)16-8-6-5-7-9-16)21-19(25)20-11-10-17-14(2)22-23(4)15(17)3/h5-9,13,18,24H,10-12H2,1-4H3,(H2,20,21,25)/t13-,18+/m0/s1
InChIKeyXEBAHZPJNSOMIH-SCLBCKFNSA-N
XLogP2.39
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4S)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065174
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
1-[(R)-cyclobutyl(phenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95318618
1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931519
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 110027846
3-amino-3-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 119950099
1-(3-hydroxybutyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111337217
1-(3-hydroxy-4-methylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111504916
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 93033990
1-(2-hydroxy-3-phenylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111482812
4-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110717254

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 97065175) is 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCNC(=O)N[C@@H](C)C[C@@H](O)c1ccccc1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is XEBAHZPJNSOMIH-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13(12-18(24)16-8-6-5-7-9-16)21-19(25)20-11-10-17-14(2)22-23(4)15(17)3/h5-9,13,18,24H,10-12H2,1-4H3,(H2,20,21,25)/t13-,18+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97065175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).