methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate

C27H31FN4O4 — CID 2809860

IUPACmethyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)ccc1N1CCOCC1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)24-16-23(32(30-24)17-18-5-7-19(28)8-6-18)25(33)29-20-9-10-22(21(15-20)26(34)35-4)31-11-13-36-14-12-31/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,33)
InChIKeyIAOJTCOWDUQPLG-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.24
Rot. Bonds6

About methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate

methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 2809860) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
PubChem CID2809860
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)ccc1N1CCOCC1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)24-16-23(32(30-24)17-18-5-7-19(28)8-6-18)25(33)29-20-9-10-22(21(15-20)26(34)35-4)31-11-13-36-14-12-31/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,33)
InChIKeyIAOJTCOWDUQPLG-UHFFFAOYSA-N
XLogP4.24
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
3-(4-fluorophenyl)-1-methyl-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
CID 71105844
2-methyl-5-phenyl-2H-pyrazole-3-carboxylic acid ((R)-2-fluoro-4-morpholin-2-yl-phenyl)-amide
CID 71112733
N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 71112742
US9951086, Example 264
CID 122637015
methyl 2-{[3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoyl]amino}benzoate
CID 16022842
methyl 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)benzoate
CID 1129687
methyl 5-({[3-(tert-butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809861
ethyl 3-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022566
methyl 2-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022572
Methyl 2-[2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]benzoate
CID 16022661
Ethyl 3-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 16022838

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate (CID 2809860) is methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is IAOJTCOWDUQPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)24-16-23(32(30-24)17-18-5-7-19(28)8-6-18)25(33)29-20-9-10-22(21(15-20)26(34)35-4)31-11-13-36-14-12-31/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,33).
What are the key properties of methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 2809860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).