[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C29H35N5O3S — CID 53336579

IUPAC[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C29H35N5O3S/c1-4-33-21-26(29(35)32-14-12-25(13-15-32)24-8-6-5-7-9-24)28(30-33)38(36,37)34-18-16-31(17-19-34)27-20-22(2)10-11-23(27)3/h5-12,20-21H,4,13-19H2,1-3H3
InChIKeyGCOGRSCDGXNJIY-UHFFFAOYSA-N
MW533.70 g/mol
LogP3.96
Rot. Bonds6

About [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 53336579) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID53336579
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C29H35N5O3S/c1-4-33-21-26(29(35)32-14-12-25(13-15-32)24-8-6-5-7-9-24)28(30-33)38(36,37)34-18-16-31(17-19-34)27-20-22(2)10-11-23(27)3/h5-12,20-21H,4,13-19H2,1-3H3
InChIKeyGCOGRSCDGXNJIY-UHFFFAOYSA-N
XLogP3.96
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 53336579) is [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1.
What is the InChIKey of [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is GCOGRSCDGXNJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-4-33-21-26(29(35)32-14-12-25(13-15-32)24-8-6-5-7-9-24)28(30-33)38(36,37)34-18-16-31(17-19-34)27-20-22(2)10-11-23(27)3/h5-12,20-21H,4,13-19H2,1-3H3.
What are the key properties of [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 533.70 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 53336579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).