[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate

C26H29N3O3 — CID 26743429

IUPAC[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)N[C@H](C)c4ccccc4)C3)c2C)cc1
InChIInChI=1S/C26H29N3O3/c1-17(20-8-6-5-7-9-20)27-26(30)32-24-13-10-21(16-24)25-18(2)28-29(19(25)3)22-11-14-23(31-4)15-12-22/h5-15,17,21,24H,16H2,1-4H3,(H,27,30)/t17-,21+,24-/m1/s1
InChIKeyRXMOTAGYNKNGMD-QATBIIFWSA-N
MW431.54 g/mol
LogP5.40
Rot. Bonds6

About [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate

[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 26743429) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
PubChem CID26743429
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)N[C@H](C)c4ccccc4)C3)c2C)cc1
InChIInChI=1S/C26H29N3O3/c1-17(20-8-6-5-7-9-20)27-26(30)32-24-13-10-21(16-24)25-18(2)28-29(19(25)3)22-11-14-23(31-4)15-12-22/h5-15,17,21,24H,16H2,1-4H3,(H,27,30)/t17-,21+,24-/m1/s1
InChIKeyRXMOTAGYNKNGMD-QATBIIFWSA-N
XLogP5.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (CID 26743429) is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)N[C@H](C)c4ccccc4)C3)c2C)cc1.
What is the InChIKey of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is RXMOTAGYNKNGMD-QATBIIFWSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(20-8-6-5-7-9-20)27-26(30)32-24-13-10-21(16-24)25-18(2)28-29(19(25)3)22-11-14-23(31-4)15-12-22/h5-15,17,21,24H,16H2,1-4H3,(H,27,30)/t17-,21+,24-/m1/s1.
What are the key properties of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 26743429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).