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

C22H19ClFN7O4 — CID 58017531

IUPAC[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN7O4/c1-13(32)35-20(14-2-5-17(24)6-3-14)22(34)31-19(8-9-27-31)21(33)25-11-15-10-16(23)4-7-18(15)30-12-26-28-29-30/h2-7,9-10,12,19-20H,8,11H2,1H3,(H,25,33)/t19-,20+/m0/s1
InChIKeyBHJMELKTZVNNOP-VQTJNVASSA-N
MW499.89 g/mol
LogP1.96
Rot. Bonds7

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

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate (PubChem CID 58017531) has the molecular formula C22H19ClFN7O4 and a molecular weight of 499.89 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] acetate.

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] acetate
PubChem CID58017531
Molecular FormulaC22H19ClFN7O4
Molecular Weight499.89 g/mol
Exact Mass499.12
IUPAC Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN7O4/c1-13(32)35-20(14-2-5-17(24)6-3-14)22(34)31-19(8-9-27-31)21(33)25-11-15-10-16(23)4-7-18(15)30-12-26-28-29-30/h2-7,9-10,12,19-20H,8,11H2,1H3,(H,25,33)/t19-,20+/m0/s1
InChIKeyBHJMELKTZVNNOP-VQTJNVASSA-N
XLogP1.96
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.89
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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] acetate?
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] acetate (CID 58017531) is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate.
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] acetate?
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] acetate is CC(=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] acetate?
The InChIKey is BHJMELKTZVNNOP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H19ClFN7O4/c1-13(32)35-20(14-2-5-17(24)6-3-14)22(34)31-19(8-9-27-31)21(33)25-11-15-10-16(23)4-7-18(15)30-12-26-28-29-30/h2-7,9-10,12,19-20H,8,11H2,1H3,(H,25,33)/t19-,20+/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] acetate?
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate has a molecular weight of 499.89 g/mol, XLogP of 1.96, 7 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] acetate is sourced from PubChem (CID 58017531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).