1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea

C19H28N4O2 — CID 97245239

IUPAC1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1cccc([C@@H](NC(=O)N[C@@H](CO)c2cnn(C)c2)C(C)(C)C)c1
InChIInChI=1S/C19H28N4O2/c1-13-7-6-8-14(9-13)17(19(2,3)4)22-18(25)21-16(12-24)15-10-20-23(5)11-15/h6-11,16-17,24H,12H2,1-5H3,(H2,21,22,25)/t16-,17+/m0/s1
InChIKeyNRZWQTOCGVNJMN-DLBZAZTESA-N
MW344.46 g/mol
LogP2.85
Rot. Bonds5

About 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 97245239) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID97245239
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1cccc([C@@H](NC(=O)N[C@@H](CO)c2cnn(C)c2)C(C)(C)C)c1
InChIInChI=1S/C19H28N4O2/c1-13-7-6-8-14(9-13)17(19(2,3)4)22-18(25)21-16(12-24)15-10-20-23(5)11-15/h6-11,16-17,24H,12H2,1-5H3,(H2,21,22,25)/t16-,17+/m0/s1
InChIKeyNRZWQTOCGVNJMN-DLBZAZTESA-N
XLogP2.85
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 97245239) is 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea is Cc1cccc([C@@H](NC(=O)N[C@@H](CO)c2cnn(C)c2)C(C)(C)C)c1.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is NRZWQTOCGVNJMN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-7-6-8-14(9-13)17(19(2,3)4)22-18(25)21-16(12-24)15-10-20-23(5)11-15/h6-11,16-17,24H,12H2,1-5H3,(H2,21,22,25)/t16-,17+/m0/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97245239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).