1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea

C17H24N4O2 — CID 111120548

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H24N4O2/c1-13(2)17(3,23)12-18-16(22)20-15-7-4-6-14(10-15)11-21-9-5-8-19-21/h4-10,13,23H,11-12H2,1-3H3,(H2,18,20,22)
InChIKeyPCUSGZNIAWKAOJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.46
Rot. Bonds6

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea (PubChem CID 111120548) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
PubChem CID111120548
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H24N4O2/c1-13(2)17(3,23)12-18-16(22)20-15-7-4-6-14(10-15)11-21-9-5-8-19-21/h4-10,13,23H,11-12H2,1-3H3,(H2,18,20,22)
InChIKeyPCUSGZNIAWKAOJ-UHFFFAOYSA-N
XLogP2.46
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(N-methylanilino)propyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51946427
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
2-methyl-2-(methylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 62836036
1-[3-(pyrazol-1-ylmethyl)phenyl]-3-[2-(1,3-thiazol-2-yl)propyl]urea
CID 75505012
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111976294
1-(3-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120599
tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103817970
(2S)-2-amino-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61172469
1-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 94174304
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111104607

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea (CID 111120548) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea is CC(C)C(C)(O)CNC(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea?
The InChIKey is PCUSGZNIAWKAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(2)17(3,23)12-18-16(22)20-15-7-4-6-14(10-15)11-21-9-5-8-19-21/h4-10,13,23H,11-12H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea has a molecular weight of 316.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 111120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).