N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C23H25N5O3 — CID 78831536

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C23H25N5O3/c1-16-23(30)27(19-6-4-5-7-20(19)31-16)15-22(29)25-21-12-13-24-28(21)14-17-8-10-18(11-9-17)26(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,29)
InChIKeyXLTCTPYLPPUHFS-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 78831536) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID78831536
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C23H25N5O3/c1-16-23(30)27(19-6-4-5-7-20(19)31-16)15-22(29)25-21-12-13-24-28(21)14-17-8-10-18(11-9-17)26(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,29)
InChIKeyXLTCTPYLPPUHFS-UHFFFAOYSA-N
XLogP2.75
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 55779473
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 78806592
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572670
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(2,4-dichlorophenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410074
N-(3-chloro-2-methylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409254
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 3224977
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 78831536) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is XLTCTPYLPPUHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16-23(30)27(19-6-4-5-7-20(19)31-16)15-22(29)25-21-12-13-24-28(21)14-17-8-10-18(11-9-17)26(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,29).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 419.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 78831536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).