N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide

C21H21N5O4 — CID 100767918

IUPACN'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide
SMILESCc1cc(OCc2ccccc2)ccc1NC(=O)C(=O)Nc1ccn(CC(N)=O)n1
InChIInChI=1S/C21H21N5O4/c1-14-11-16(30-13-15-5-3-2-4-6-15)7-8-17(14)23-20(28)21(29)24-19-9-10-26(25-19)12-18(22)27/h2-11H,12-13H2,1H3,(H2,22,27)(H,23,28)(H,24,25,29)
InChIKeySXCBDWFCXHULJH-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.83
Rot. Bonds7

About N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide

N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide (PubChem CID 100767918) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide
PubChem CID100767918
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide
SMILESCc1cc(OCc2ccccc2)ccc1NC(=O)C(=O)Nc1ccn(CC(N)=O)n1
InChIInChI=1S/C21H21N5O4/c1-14-11-16(30-13-15-5-3-2-4-6-15)7-8-17(14)23-20(28)21(29)24-19-9-10-26(25-19)12-18(22)27/h2-11H,12-13H2,1H3,(H2,22,27)(H,23,28)(H,24,25,29)
InChIKeySXCBDWFCXHULJH-UHFFFAOYSA-N
XLogP1.83
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide?
The IUPAC name of N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide (CID 100767918) is N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide.
What is the SMILES notation for N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide?
The canonical SMILES for N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide is Cc1cc(OCc2ccccc2)ccc1NC(=O)C(=O)Nc1ccn(CC(N)=O)n1.
What is the InChIKey of N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide?
The InChIKey is SXCBDWFCXHULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-14-11-16(30-13-15-5-3-2-4-6-15)7-8-17(14)23-20(28)21(29)24-19-9-10-26(25-19)12-18(22)27/h2-11H,12-13H2,1H3,(H2,22,27)(H,23,28)(H,24,25,29).
What are the key properties of N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide?
N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide has a molecular weight of 407.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide is sourced from PubChem (CID 100767918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).