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

C25H25ClFN7O4 — CID 58017509

IUPAC[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C25H25ClFN7O4/c1-2-3-4-22(35)38-23(16-5-8-19(27)9-6-16)25(37)34-21(11-12-30-34)24(36)28-14-17-13-18(26)7-10-20(17)33-15-29-31-32-33/h5-10,12-13,15,21,23H,2-4,11,14H2,1H3,(H,28,36)/t21-,23+/m0/s1
InChIKeyVWQSLTQANOVCAG-JTHBVZDNSA-N
MW541.97 g/mol
LogP3.13
Rot. Bonds10

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

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] pentanoate (PubChem CID 58017509) has the molecular formula C25H25ClFN7O4 and a molecular weight of 541.97 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] pentanoate.

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] pentanoate
PubChem CID58017509
Molecular FormulaC25H25ClFN7O4
Molecular Weight541.97 g/mol
Exact Mass541.16
IUPAC Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C25H25ClFN7O4/c1-2-3-4-22(35)38-23(16-5-8-19(27)9-6-16)25(37)34-21(11-12-30-34)24(36)28-14-17-13-18(26)7-10-20(17)33-15-29-31-32-33/h5-10,12-13,15,21,23H,2-4,11,14H2,1H3,(H,28,36)/t21-,23+/m0/s1
InChIKeyVWQSLTQANOVCAG-JTHBVZDNSA-N
XLogP3.13
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 53.13
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] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] pentanoate?
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] pentanoate (CID 58017509) is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] pentanoate.
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] pentanoate?
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] pentanoate is CCCCC(=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] pentanoate?
The InChIKey is VWQSLTQANOVCAG-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H25ClFN7O4/c1-2-3-4-22(35)38-23(16-5-8-19(27)9-6-16)25(37)34-21(11-12-30-34)24(36)28-14-17-13-18(26)7-10-20(17)33-15-29-31-32-33/h5-10,12-13,15,21,23H,2-4,11,14H2,1H3,(H,28,36)/t21-,23+/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] pentanoate?
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] pentanoate has a molecular weight of 541.97 g/mol, XLogP of 3.13, 10 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] pentanoate is sourced from PubChem (CID 58017509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).