N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide

C17H29N5O — CID 120581737

IUPACN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C17H29N5O/c1-3-22-15(6-8-20-22)16-14(7-10-23-16)11-19-17(18)21-9-4-5-13(2)12-21/h6,8,13-14,16H,3-5,7,9-12H2,1-2H3,(H2,18,19)/t13?,14-,16+/m0/s1
InChIKeyCUXIHCHGAPDHSD-JGKCFBKVSA-N
MW319.45 g/mol
LogP2.03
Rot. Bonds4

About N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide

N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 120581737) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID120581737
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C17H29N5O/c1-3-22-15(6-8-20-22)16-14(7-10-23-16)11-19-17(18)21-9-4-5-13(2)12-21/h6,8,13-14,16H,3-5,7,9-12H2,1-2H3,(H2,18,19)/t13?,14-,16+/m0/s1
InChIKeyCUXIHCHGAPDHSD-JGKCFBKVSA-N
XLogP2.03
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

rac-[(2R,3S)-2-(1-ethyl-1H-pyrazol-5-yl)oxan-3-yl]methanamine
CID 122164258
rac-[(2R,3S)-2-(1-methyl-1H-pyrazol-5-yl)oxan-3-yl]methanamine
CID 122164438
rac-((2R,3S)-2-(1-methyl-1H-pyrazol-5-yl)oxolan-3-yl)methanamine dihydrochloride
CID 86811701
rac-(2R,3R)-2-(1-(propan-2-yl)-1H-pyrazol-5-yl)oxolan-3-amine
CID 124709371
[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methanamine
CID 86811549
(2S,3S)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]oxolan-3-amine
CID 119031178
rac-(2R,3R)-2-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]oxolan-3-amine
CID 122164220
rac-(2R,3R)-2-(1-ethyl-1H-pyrazol-5-yl)oxolan-3-amine
CID 122164425
3-ethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-2-one
CID 126797179
1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-(2-ethyloxan-4-yl)urea
CID 164630362
[2-(1-methyl-1H-pyrazol-5-yl)oxolan-3-yl]methanamine, trans
CID 86811702
5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine
CID 120916595

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide (CID 120581737) is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCCC(C)C1.
What is the InChIKey of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is CUXIHCHGAPDHSD-JGKCFBKVSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-22-15(6-8-20-22)16-14(7-10-23-16)11-19-17(18)21-9-4-5-13(2)12-21/h6,8,13-14,16H,3-5,7,9-12H2,1-2H3,(H2,18,19)/t13?,14-,16+/m0/s1.
What are the key properties of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 120581737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).