methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate

C22H21N3O4 — CID 15518470

IUPACmethyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate
SMILESCOC(=O)N(O)CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C22H21N3O4/c1-16-6-8-17(9-7-16)21-15-18(5-4-14-24(27)22(26)29-3)23-25(21)19-10-12-20(28-2)13-11-19/h6-13,15,27H,14H2,1-3H3
InChIKeyCWHTZHVAHJVHGB-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.67
Rot. Bonds4

About methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate

methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate (PubChem CID 15518470) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Namemethyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate
PubChem CID15518470
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate
SMILESCOC(=O)N(O)CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C22H21N3O4/c1-16-6-8-17(9-7-16)21-15-18(5-4-14-24(27)22(26)29-3)23-25(21)19-10-12-20(28-2)13-11-19/h6-13,15,27H,14H2,1-3H3
InChIKeyCWHTZHVAHJVHGB-UHFFFAOYSA-N
XLogP3.67
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate?
The IUPAC name of methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate (CID 15518470) is methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate?
The canonical SMILES for methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate is COC(=O)N(O)CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate?
The InChIKey is CWHTZHVAHJVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-16-6-8-17(9-7-16)21-15-18(5-4-14-24(27)22(26)29-3)23-25(21)19-10-12-20(28-2)13-11-19/h6-13,15,27H,14H2,1-3H3.
What are the key properties of methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate?
methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate has a molecular weight of 391.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hydroxy-N-[3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 15518470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).