methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate

C19H21N5O4 — CID 154864812

IUPACmethyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CO/N=C(\N)c2cccc(Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C19H21N5O4/c1-12-7-13(2)24(22-12)9-14-5-4-6-15(8-14)18(20)23-28-11-17-21-16(10-27-17)19(25)26-3/h4-8,10H,9,11H2,1-3H3,(H2,20,23)
InChIKeyHNNTWJPSRMHMIM-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.16
Rot. Bonds7

About methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate (PubChem CID 154864812) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate
PubChem CID154864812
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namemethyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CO/N=C(\N)c2cccc(Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C19H21N5O4/c1-12-7-13(2)24(22-12)9-14-5-4-6-15(8-14)18(20)23-28-11-17-21-16(10-27-17)19(25)26-3/h4-8,10H,9,11H2,1-3H3,(H2,20,23)
InChIKeyHNNTWJPSRMHMIM-UHFFFAOYSA-N
XLogP2.16
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 75264642
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methoxy]benzenecarboximidamide
CID 126805497
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 57368832
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-bis(2-methoxyethyl)benzamide
CID 56822003
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35324427
3-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 136562024
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate (CID 154864812) is methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CO/N=C(\N)c2cccc(Cn3nc(C)cc3C)c2)n1.
What is the InChIKey of methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HNNTWJPSRMHMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-7-13(2)24(22-12)9-14-5-4-6-15(8-14)18(20)23-28-11-17-21-16(10-27-17)19(25)26-3/h4-8,10H,9,11H2,1-3H3,(H2,20,23).
What are the key properties of methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 154864812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).