1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C18H32N4O2 — CID 86817435

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C18H32N4O2/c1-12-15(13(2)22(6)21-12)7-9-19-17(23)20-11-14-8-10-24-16(14)18(3,4)5/h14,16H,7-11H2,1-6H3,(H2,19,20,23)/t14-,16+/m1/s1
InChIKeyNCZZUHDMZQLJGX-ZBFHGGJFSA-N
MW336.48 g/mol
LogP2.33
Rot. Bonds5

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 86817435) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID86817435
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C18H32N4O2/c1-12-15(13(2)22(6)21-12)7-9-19-17(23)20-11-14-8-10-24-16(14)18(3,4)5/h14,16H,7-11H2,1-6H3,(H2,19,20,23)/t14-,16+/m1/s1
InChIKeyNCZZUHDMZQLJGX-ZBFHGGJFSA-N
XLogP2.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 128998802
2,2,2-trifluoro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 110443234
1-(3-hydroxybutyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111337217
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
1-(3-hydroxy-4-methylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111504916
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 75405494
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111137185
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 86817437
4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122008999
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129492497
N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 86817435) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is NCZZUHDMZQLJGX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-12-15(13(2)22(6)21-12)7-9-19-17(23)20-11-14-8-10-24-16(14)18(3,4)5/h14,16H,7-11H2,1-6H3,(H2,19,20,23)/t14-,16+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 336.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 86817435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).