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

C23H21ClFN7O4 — CID 44548240

IUPAC[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate
SMILESCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1
InChIKeyYUHNXUAATAMVKD-PZJWPPBQSA-N
MW513.92 g/mol
LogP2.35
Rot. Bonds8

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

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate (PubChem CID 44548240) has the molecular formula C23H21ClFN7O4 and a molecular weight of 513.92 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] propanoate.

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] propanoate
PubChem CID44548240
Molecular FormulaC23H21ClFN7O4
Molecular Weight513.92 g/mol
Exact Mass513.13
IUPAC Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate
SMILESCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1
InChIKeyYUHNXUAATAMVKD-PZJWPPBQSA-N
XLogP2.35
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.92
LogP ≤ 52.35
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] propanoate?
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] propanoate (CID 44548240) is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate.
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] propanoate?
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] propanoate is CCC(=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] propanoate?
The InChIKey is YUHNXUAATAMVKD-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/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] propanoate?
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate has a molecular weight of 513.92 g/mol, XLogP of 2.35, 8 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] propanoate is sourced from PubChem (CID 44548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).