[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate

C24H23ClFN7O4 — CID 58017514

IUPAC[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate
SMILESCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN7O4/c1-2-3-21(34)37-22(15-4-7-18(26)8-5-15)24(36)33-20(10-11-29-33)23(35)27-13-16-12-17(25)6-9-19(16)32-14-28-30-31-32/h4-9,11-12,14,20,22H,2-3,10,13H2,1H3,(H,27,35)/t20-,22+/m0/s1
InChIKeyHJESERJRGZLQIY-RBBKRZOGSA-N
MW527.94 g/mol
LogP2.74
Rot. Bonds9

About [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate (PubChem CID 58017514) has the molecular formula C24H23ClFN7O4 and a molecular weight of 527.94 g/mol. Its IUPAC name is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate
PubChem CID58017514
Molecular FormulaC24H23ClFN7O4
Molecular Weight527.94 g/mol
Exact Mass527.15
IUPAC Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate
SMILESCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN7O4/c1-2-3-21(34)37-22(15-4-7-18(26)8-5-15)24(36)33-20(10-11-29-33)23(35)27-13-16-12-17(25)6-9-19(16)32-14-28-30-31-32/h4-9,11-12,14,20,22H,2-3,10,13H2,1H3,(H,27,35)/t20-,22+/m0/s1
InChIKeyHJESERJRGZLQIY-RBBKRZOGSA-N
XLogP2.74
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate?
The IUPAC name of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate (CID 58017514) is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate.
What is the SMILES notation for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate?
The canonical SMILES for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate is CCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate?
The InChIKey is HJESERJRGZLQIY-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H23ClFN7O4/c1-2-3-21(34)37-22(15-4-7-18(26)8-5-15)24(36)33-20(10-11-29-33)23(35)27-13-16-12-17(25)6-9-19(16)32-14-28-30-31-32/h4-9,11-12,14,20,22H,2-3,10,13H2,1H3,(H,27,35)/t20-,22+/m0/s1.
What are the key properties of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate?
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate has a molecular weight of 527.94 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] butanoate is sourced from PubChem (CID 58017514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).