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

C14H24N4O2 — CID 128999486

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)cn1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)12-10(5-6-20-12)7-15-13(19)17-11-8-16-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H2,15,17,19)/t10-,12+/m1/s1
InChIKeyLZIDTGBVWQOILB-PWSUYJOCSA-N
MW280.37 g/mol
LogP1.99
Rot. Bonds3

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

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 128999486) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID128999486
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)cn1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)12-10(5-6-20-12)7-15-13(19)17-11-8-16-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H2,15,17,19)/t10-,12+/m1/s1
InChIKeyLZIDTGBVWQOILB-PWSUYJOCSA-N
XLogP1.99
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazol-4-yl)-3-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 129002052
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(4-methyl-3-pyridinyl)urea
CID 128996574
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-1-propylpyrazole-4-carboxamide
CID 129001970
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea
CID 128999282
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 128998802
(2R)-N-(1-methylpyrazol-4-yl)oxetane-2-carboxamide
CID 175500710
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea
CID 99827847
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129492497
3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 66000811
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 129001929
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86817435

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea (CID 128999486) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea is Cn1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)cn1.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is LZIDTGBVWQOILB-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-14(2,3)12-10(5-6-20-12)7-15-13(19)17-11-8-16-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H2,15,17,19)/t10-,12+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 280.37 g/mol, XLogP of 1.99, 3 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-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 128999486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).