1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea

C16H24N4O3 — CID 164631338

IUPAC1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
SMILESCn1cc([C@H]2OCC[C@@H]2NC(=O)NC2CC23CCOCC3)cn1
InChIInChI=1S/C16H24N4O3/c1-20-10-11(9-17-20)14-12(2-5-23-14)18-15(21)19-13-8-16(13)3-6-22-7-4-16/h9-10,12-14H,2-8H2,1H3,(H2,18,19,21)/t12-,13?,14+/m0/s1
InChIKeyAAHSFSMQHSDNLU-SMEJFCCLSA-N
MW320.39 g/mol
LogP1.12
Rot. Bonds3

About 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea

1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea (PubChem CID 164631338) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
PubChem CID164631338
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
SMILESCn1cc([C@H]2OCC[C@@H]2NC(=O)NC2CC23CCOCC3)cn1
InChIInChI=1S/C16H24N4O3/c1-20-10-11(9-17-20)14-12(2-5-23-14)18-15(21)19-13-8-16(13)3-6-22-7-4-16/h9-10,12-14H,2-8H2,1H3,(H2,18,19,21)/t12-,13?,14+/m0/s1
InChIKeyAAHSFSMQHSDNLU-SMEJFCCLSA-N
XLogP1.12
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97392012
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CID 164640819
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 128914698
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 128914803
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 132368969
1-[2-(1-Methylpyrazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 51084749
2-[[2-(1-Ethylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 71872756
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea
CID 72001216
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(1-prop-2-enylpiperidin-4-yl)urea
CID 86817438
1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 86817439
1-(2-bromoprop-2-enyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea?
The IUPAC name of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea (CID 164631338) is 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea?
The canonical SMILES for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea is Cn1cc([C@H]2OCC[C@@H]2NC(=O)NC2CC23CCOCC3)cn1.
What is the InChIKey of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea?
The InChIKey is AAHSFSMQHSDNLU-SMEJFCCLSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-20-10-11(9-17-20)14-12(2-5-23-14)18-15(21)19-13-8-16(13)3-6-22-7-4-16/h9-10,12-14H,2-8H2,1H3,(H2,18,19,21)/t12-,13?,14+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea?
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea has a molecular weight of 320.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea is sourced from PubChem (CID 164631338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).