1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

C21H22F3N3O — CID 11959980

IUPAC1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC[C@@H](N)CF)c1ccccc1
InChIInChI=1S/C21H22F3N3O/c1-14(28)27-21(10-9-17(25)13-22,15-5-3-2-4-6-15)12-20(26-27)18-11-16(23)7-8-19(18)24/h2-8,11,17H,9-10,12-13,25H2,1H3/t17-,21+/m1/s1
InChIKeyBNXOVUXTHMIZRT-UTKZUKDTSA-N
MW389.42 g/mol
LogP3.89
Rot. Bonds6

About 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11959980) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11959980
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC[C@@H](N)CF)c1ccccc1
InChIInChI=1S/C21H22F3N3O/c1-14(28)27-21(10-9-17(25)13-22,15-5-3-2-4-6-15)12-20(26-27)18-11-16(23)7-8-19(18)24/h2-8,11,17H,9-10,12-13,25H2,1H3/t17-,21+/m1/s1
InChIKeyBNXOVUXTHMIZRT-UTKZUKDTSA-N
XLogP3.89
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11959980) is 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC[C@@H](N)CF)c1ccccc1.
What is the InChIKey of 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is BNXOVUXTHMIZRT-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14(28)27-21(10-9-17(25)13-22,15-5-3-2-4-6-15)12-20(26-27)18-11-16(23)7-8-19(18)24/h2-8,11,17H,9-10,12-13,25H2,1H3/t17-,21+/m1/s1.
What are the key properties of 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 389.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(3R)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11959980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).