(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide

C18H21N3O2 — CID 128992397

IUPAC(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)NCC2Cc3ccccc32)cn1
InChIInChI=1S/C18H21N3O2/c1-21-11-14(10-20-21)17-16(6-7-23-17)18(22)19-9-13-8-12-4-2-3-5-15(12)13/h2-5,10-11,13,16-17H,6-9H2,1H3,(H,19,22)/t13?,16-,17+/m0/s1
InChIKeyWZLVPHACNOMNRP-ZMKYACIDSA-N
MW311.38 g/mol
LogP1.95
Rot. Bonds4

About (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128992397) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128992397
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)NCC2Cc3ccccc32)cn1
InChIInChI=1S/C18H21N3O2/c1-21-11-14(10-20-21)17-16(6-7-23-17)18(22)19-9-13-8-12-4-2-3-5-15(12)13/h2-5,10-11,13,16-17H,6-9H2,1H3,(H,19,22)/t13?,16-,17+/m0/s1
InChIKeyWZLVPHACNOMNRP-ZMKYACIDSA-N
XLogP1.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47035643
1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
CID 164629950
2-(4-fluorophenyl)-N-[[(2S)-2-(1-methylpyrazol-4-yl)oxolan-2-yl]methyl]acetamide
CID 164640395
(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
CID 128997146
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-phenylcyclopropane-1-carboxamide
CID 129001081
1-ethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]pyrazole-4-carboxamide
CID 129002180
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 120425568
(2S,3S)-N-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128224339
(2S,3S)-N-[2-(2,6-difluorophenyl)ethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide
CID 128966214
(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide
CID 128966930
(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(2-methylpropyl)oxolane-3-carboxamide
CID 128967303
(2S,3S)-N-(3-fluoro-4-methylphenyl)-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide
CID 128967373

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide (CID 128992397) is (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide is Cn1cc([C@H]2OCC[C@@H]2C(=O)NCC2Cc3ccccc32)cn1.
What is the InChIKey of (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is WZLVPHACNOMNRP-ZMKYACIDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-11-14(10-20-21)17-16(6-7-23-17)18(22)19-9-13-8-12-4-2-3-5-15(12)13/h2-5,10-11,13,16-17H,6-9H2,1H3,(H,19,22)/t13?,16-,17+/m0/s1.
What are the key properties of (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128992397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).