1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone

C22H21FN4O3 — CID 70103343

IUPAC1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CN2CCOCC2)c1
InChIInChI=1S/C22H21FN4O3/c23-17-6-4-14(5-7-17)20-19(22(24)26-25-20)21(29)16-3-1-2-15(12-16)18(28)13-27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H3,24,25,26)
InChIKeyBMJSZCRGPVXXSY-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.54
Rot. Bonds6

About 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone

1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone (PubChem CID 70103343) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone
PubChem CID70103343
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CN2CCOCC2)c1
InChIInChI=1S/C22H21FN4O3/c23-17-6-4-14(5-7-17)20-19(22(24)26-25-20)21(29)16-3-1-2-15(12-16)18(28)13-27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H3,24,25,26)
InChIKeyBMJSZCRGPVXXSY-UHFFFAOYSA-N
XLogP2.54
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-1-(4-fluorophenyl)-4-[3-(morpholin-4-ylmethylcarbonyl)benzoyl]pyrazole
CID 9887680
[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 24861476
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropylamino)phenyl]methanone
CID 69403993
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69404648
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69405253
[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69567787
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone
CID 70101142
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
CID 70102308
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone
CID 70103088
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
CID 70103158
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 70103313
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone
CID 70103663

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone (CID 70103343) is 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone is Nc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CN2CCOCC2)c1.
What is the InChIKey of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone?
The InChIKey is BMJSZCRGPVXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-17-6-4-14(5-7-17)20-19(22(24)26-25-20)21(29)16-3-1-2-15(12-16)18(28)13-27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H3,24,25,26).
What are the key properties of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone?
1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone has a molecular weight of 408.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 70103343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).