1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea

C19H26N4O2 — CID 111457992

IUPAC1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
SMILESCn1cc(C(C)(O)CNC(=O)NCC2CCCc3ccccc32)cn1
InChIInChI=1S/C19H26N4O2/c1-19(25,16-11-22-23(2)12-16)13-21-18(24)20-10-15-8-5-7-14-6-3-4-9-17(14)15/h3-4,6,9,11-12,15,25H,5,7-8,10,13H2,1-2H3,(H2,20,21,24)
InChIKeyHHSMTCCJBNOEPN-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea (PubChem CID 111457992) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
PubChem CID111457992
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
SMILESCn1cc(C(C)(O)CNC(=O)NCC2CCCc3ccccc32)cn1
InChIInChI=1S/C19H26N4O2/c1-19(25,16-11-22-23(2)12-16)13-21-18(24)20-10-15-8-5-7-14-6-3-4-9-17(14)15/h3-4,6,9,11-12,15,25H,5,7-8,10,13H2,1-2H3,(H2,20,21,24)
InChIKeyHHSMTCCJBNOEPN-UHFFFAOYSA-N
XLogP2.05
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea?
The IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea (CID 111457992) is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea is Cn1cc(C(C)(O)CNC(=O)NCC2CCCc3ccccc32)cn1.
What is the InChIKey of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea?
The InChIKey is HHSMTCCJBNOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(25,16-11-22-23(2)12-16)13-21-18(24)20-10-15-8-5-7-14-6-3-4-9-17(14)15/h3-4,6,9,11-12,15,25H,5,7-8,10,13H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea?
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea has a molecular weight of 342.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea is sourced from PubChem (CID 111457992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).