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

C15H22N6O2 — CID 129006141

IUPAC1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C15H22N6O2/c1-3-21-10-12(8-18-21)14-13(4-5-23-14)19-15(22)16-6-11-7-17-20(2)9-11/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1
InChIKeyKDCJJWQITQUNQG-UONOGXRCSA-N
MW318.38 g/mol
LogP0.97
Rot. Bonds5

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

1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 129006141) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID129006141
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C15H22N6O2/c1-3-21-10-12(8-18-21)14-13(4-5-23-14)19-15(22)16-6-11-7-17-20(2)9-11/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1
InChIKeyKDCJJWQITQUNQG-UONOGXRCSA-N
XLogP0.97
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Furanamine, tetrahydro-2-(1-methyl-1H-pyrazol-4-yl)-, (2S,3R)-
CID 121553712
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine dihydrochloride
CID 122155807
rac-(2R,3S)-2-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]oxolan-3-amine dihydrochloride
CID 122164099
1-[1-(1-cyclopropylethyl)pyrazol-4-yl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 119034403
5-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-1,3,4-oxadiazol-2-amine
CID 164630941
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
CID 164631338
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 164640819
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012094
rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine
CID 122155808
3,3-difluoro-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 128736970

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 129006141) is 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea is CCn1cc([C@H]2OCC[C@@H]2NC(=O)NCc2cnn(C)c2)cn1.
What is the InChIKey of 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is KDCJJWQITQUNQG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-21-10-12(8-18-21)14-13(4-5-23-14)19-15(22)16-6-11-7-17-20(2)9-11/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 318.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 129006141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).