3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one

C21H18ClFN6O3 — CID 58287722

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)C(O)c1ccccc1F
InChIInChI=1S/C21H18ClFN6O3/c22-14-6-7-17(28-12-24-26-27-28)13(11-14)5-8-19(30)18-9-10-25-29(18)21(32)20(31)15-3-1-2-4-16(15)23/h1-4,6-7,10-12,18,20,31H,5,8-9H2/t18-,20?/m0/s1
InChIKeyCAJNFSHHRAYJKG-LROBGIAVSA-N
MW456.87 g/mol
LogP2.28
Rot. Bonds7

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one (PubChem CID 58287722) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one
PubChem CID58287722
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)C(O)c1ccccc1F
InChIInChI=1S/C21H18ClFN6O3/c22-14-6-7-17(28-12-24-26-27-28)13(11-14)5-8-19(30)18-9-10-25-29(18)21(32)20(31)15-3-1-2-4-16(15)23/h1-4,6-7,10-12,18,20,31H,5,8-9H2/t18-,20?/m0/s1
InChIKeyCAJNFSHHRAYJKG-LROBGIAVSA-N
XLogP2.28
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017500
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287723
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
CID 140545245
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidine-3-carboxamide
CID 140545256
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[(2R)-2-cyclopentyl-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287727
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate
CID 58017531
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate
CID 44548240
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154412

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one (CID 58287722) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one is O=C(CCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)C(O)c1ccccc1F.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one?
The InChIKey is CAJNFSHHRAYJKG-LROBGIAVSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c22-14-6-7-17(28-12-24-26-27-28)13(11-14)5-8-19(30)18-9-10-25-29(18)21(32)20(31)15-3-1-2-4-16(15)23/h1-4,6-7,10-12,18,20,31H,5,8-9H2/t18-,20?/m0/s1.
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one has a molecular weight of 456.87 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one is sourced from PubChem (CID 58287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).