1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

C17H22N4O2 — CID 111110415

IUPAC1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCn1nccc1CNC(=O)NCC1(O)CCCc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-21-14(8-10-20-21)11-18-16(22)19-12-17(23)9-4-6-13-5-2-3-7-15(13)17/h2-3,5,7-8,10,23H,4,6,9,11-12H2,1H3,(H2,18,19,22)
InChIKeyRSUOXDXQKYJSEG-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.44
Rot. Bonds4

About 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (PubChem CID 111110415) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
PubChem CID111110415
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCn1nccc1CNC(=O)NCC1(O)CCCc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-21-14(8-10-20-21)11-18-16(22)19-12-17(23)9-4-6-13-5-2-3-7-15(13)17/h2-3,5,7-8,10,23H,4,6,9,11-12H2,1H3,(H2,18,19,22)
InChIKeyRSUOXDXQKYJSEG-UHFFFAOYSA-N
XLogP1.44
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)urea
CID 110013076
1-[(1-hydroxycyclohexyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 110936584
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 111482798
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 111483109
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 111110498
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 111540492
1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
CID 111110756
1-(1-benzylcyclopentyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 75521844
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 95177201
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-methylmorpholine-2-carboxamide
CID 111540494
2-(1-hydroxycyclopentyl)-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 111464411
2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (CID 111110415) is 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is Cn1nccc1CNC(=O)NCC1(O)CCCc2ccccc21.
What is the InChIKey of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The InChIKey is RSUOXDXQKYJSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-14(8-10-20-21)11-18-16(22)19-12-17(23)9-4-6-13-5-2-3-7-15(13)17/h2-3,5,7-8,10,23H,4,6,9,11-12H2,1H3,(H2,18,19,22).
What are the key properties of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea has a molecular weight of 314.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 111110415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).