1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea

C17H31N5O2 — CID 111459095

IUPAC1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
SMILESCC(C)N1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1
InChIInChI=1S/C17H31N5O2/c1-13(2)22-7-5-6-14(10-22)8-18-16(23)19-12-17(3,24)15-9-20-21(4)11-15/h9,11,13-14,24H,5-8,10,12H2,1-4H3,(H2,18,19,23)
InChIKeyYHNAYDWBBKIMQZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.05
Rot. Bonds6

About 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea (PubChem CID 111459095) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
PubChem CID111459095
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
SMILESCC(C)N1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1
InChIInChI=1S/C17H31N5O2/c1-13(2)22-7-5-6-14(10-22)8-18-16(23)19-12-17(3,24)15-9-20-21(4)11-15/h9,11,13-14,24H,5-8,10,12H2,1-4H3,(H2,18,19,23)
InChIKeyYHNAYDWBBKIMQZ-UHFFFAOYSA-N
XLogP1.05
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea (CID 111459095) is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea is CC(C)N1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1.
What is the InChIKey of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The InChIKey is YHNAYDWBBKIMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13(2)22-7-5-6-14(10-22)8-18-16(23)19-12-17(3,24)15-9-20-21(4)11-15/h9,11,13-14,24H,5-8,10,12H2,1-4H3,(H2,18,19,23).
What are the key properties of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea has a molecular weight of 337.47 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 111459095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).