1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole

C23H26N4 — CID 139110995

IUPAC1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C([C@@H](C2=CCC=C2)c2ccccc2)n2nc(C)cc2C)n1
InChIInChI=1S/C23H26N4/c1-16-14-18(3)26(24-16)23(27-19(4)15-17(2)25-27)22(21-12-8-9-13-21)20-10-6-5-7-11-20/h5-8,10-15,22-23H,9H2,1-4H3/t22-/m1/s1
InChIKeyYQMOLDOOHMVQFE-JOCHJYFZSA-N
MW358.49 g/mol
LogP5.03
Rot. Bonds5

About 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole

1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole (PubChem CID 139110995) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole
PubChem CID139110995
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C([C@@H](C2=CCC=C2)c2ccccc2)n2nc(C)cc2C)n1
InChIInChI=1S/C23H26N4/c1-16-14-18(3)26(24-16)23(27-19(4)15-17(2)25-27)22(21-12-8-9-13-21)20-10-6-5-7-11-20/h5-8,10-15,22-23H,9H2,1-4H3/t22-/m1/s1
InChIKeyYQMOLDOOHMVQFE-JOCHJYFZSA-N
XLogP5.03
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole (CID 139110995) is 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C([C@@H](C2=CCC=C2)c2ccccc2)n2nc(C)cc2C)n1.
What is the InChIKey of 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole?
The InChIKey is YQMOLDOOHMVQFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N4/c1-16-14-18(3)26(24-16)23(27-19(4)15-17(2)25-27)22(21-12-8-9-13-21)20-10-6-5-7-11-20/h5-8,10-15,22-23H,9H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole?
1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole has a molecular weight of 358.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2-phenylethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 139110995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).