5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde

C31H36N4O5S — CID 174730836

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
SMILESC=CC(c1cccc2cccnc12)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1
InChIInChI=1S/C31H36N4O5S/c1-6-27(24-11-7-9-21-10-8-16-32-29(21)24)41(37,38)34-17-14-23(15-18-34)35-28(20-36)31(2,3)30(33-35)22-12-13-25(39-4)26(19-22)40-5/h6-13,16,19-20,23,27-28H,1,14-15,17-18H2,2-5H3
InChIKeyMUWCIFMRUFJZRH-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.59
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde (PubChem CID 174730836) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
PubChem CID174730836
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
SMILESC=CC(c1cccc2cccnc12)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1
InChIInChI=1S/C31H36N4O5S/c1-6-27(24-11-7-9-21-10-8-16-32-29(21)24)41(37,38)34-17-14-23(15-18-34)35-28(20-36)31(2,3)30(33-35)22-12-13-25(39-4)26(19-22)40-5/h6-13,16,19-20,23,27-28H,1,14-15,17-18H2,2-5H3
InChIKeyMUWCIFMRUFJZRH-UHFFFAOYSA-N
XLogP4.59
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde (CID 174730836) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde is C=CC(c1cccc2cccnc12)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The InChIKey is MUWCIFMRUFJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-6-27(24-11-7-9-21-10-8-16-32-29(21)24)41(37,38)34-17-14-23(15-18-34)35-28(20-36)31(2,3)30(33-35)22-12-13-25(39-4)26(19-22)40-5/h6-13,16,19-20,23,27-28H,1,14-15,17-18H2,2-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde has a molecular weight of 576.72 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-quinolin-8-ylprop-2-enylsulfonyl)piperidin-4-yl]-3H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174730836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).