1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

C16H22N4O2 — CID 126439318

IUPAC1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)N(C)CC[C@H](O)c2ccccc2)n[nH]1
InChIInChI=1S/C16H22N4O2/c1-12-10-14(19-18-12)11-17-16(22)20(2)9-8-15(21)13-6-4-3-5-7-13/h3-7,10,15,21H,8-9,11H2,1-2H3,(H,17,22)(H,18,19)/t15-/m0/s1
InChIKeyGVRROPMZJBSLMG-HNNXBMFYSA-N
MW302.38 g/mol
LogP1.98
Rot. Bonds6

About 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea (PubChem CID 126439318) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
PubChem CID126439318
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)N(C)CC[C@H](O)c2ccccc2)n[nH]1
InChIInChI=1S/C16H22N4O2/c1-12-10-14(19-18-12)11-17-16(22)20(2)9-8-15(21)13-6-4-3-5-7-13/h3-7,10,15,21H,8-9,11H2,1-2H3,(H,17,22)(H,18,19)/t15-/m0/s1
InChIKeyGVRROPMZJBSLMG-HNNXBMFYSA-N
XLogP1.98
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea?
The IUPAC name of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea (CID 126439318) is 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea is Cc1cc(CNC(=O)N(C)CC[C@H](O)c2ccccc2)n[nH]1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea?
The InChIKey is GVRROPMZJBSLMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12-10-14(19-18-12)11-17-16(22)20(2)9-8-15(21)13-6-4-3-5-7-13/h3-7,10,15,21H,8-9,11H2,1-2H3,(H,17,22)(H,18,19)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea?
1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea has a molecular weight of 302.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea is sourced from PubChem (CID 126439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).