N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C24H23FN6O3 — CID 39022518

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESN#Cc1c(CCCNC(=O)CCN2C(=O)COc3ccccc32)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C24H23FN6O3/c25-16-7-9-17(10-8-16)31-24(27)18(14-26)19(29-31)4-3-12-28-22(32)11-13-30-20-5-1-2-6-21(20)34-15-23(30)33/h1-2,5-10H,3-4,11-13,15,27H2,(H,28,32)
InChIKeyPMYYWSRCVGRXGQ-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.33
Rot. Bonds8

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 39022518) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID39022518
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESN#Cc1c(CCCNC(=O)CCN2C(=O)COc3ccccc32)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C24H23FN6O3/c25-16-7-9-17(10-8-16)31-24(27)18(14-26)19(29-31)4-3-12-28-22(32)11-13-30-20-5-1-2-6-21(20)34-15-23(30)33/h1-2,5-10H,3-4,11-13,15,27H2,(H,28,32)
InChIKeyPMYYWSRCVGRXGQ-UHFFFAOYSA-N
XLogP2.33
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 4781731
N-[1-(4-cyanophenyl)-5-methyl-1H-pyrazol-3-yl]-2-phenoxyacetamide
CID 46107949
N-({[1-(4-Fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)-2-phenoxy-N-propylacetamide
CID 1062374
2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5104257
2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
CID 26319886
N-{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)-2-phenoxyacetamide
CID 46079285
N-{[3-Ethyl-1-(4-fluorophenyl)-5-[4-(propan-2-YL)piperazin-1-YL]-1H-pyrazol-4-YL]methyl}-2-phenoxy-N-propylacetamide
CID 46080669
N-Cyclopropyl-N-{[5-(4-ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-2-phenoxyacetamide
CID 46080723
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetamide
CID 72114622
1-(4-fluorophenyl)-5-[(2-methoxyanilino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802769
6-(3-Amino-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 57906134
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669561

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 39022518) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is N#Cc1c(CCCNC(=O)CCN2C(=O)COc3ccccc32)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is PMYYWSRCVGRXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-16-7-9-17(10-8-16)31-24(27)18(14-26)19(29-31)4-3-12-28-22(32)11-13-30-20-5-1-2-6-21(20)34-15-23(30)33/h1-2,5-10H,3-4,11-13,15,27H2,(H,28,32).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 462.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 39022518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).