2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde

C30H32BrN3O4 — CID 174730815

IUPAC2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccc5ccccc5c4Br)CC3)C(C=O)C2(C)C)cc1OC
InChIInChI=1S/C30H32BrN3O4/c1-30(2)26(18-35)34(32-28(30)20-10-12-24(37-3)25(17-20)38-4)21-13-15-33(16-14-21)29(36)23-11-9-19-7-5-6-8-22(19)27(23)31/h5-12,17-18,21,26H,13-16H2,1-4H3
InChIKeyDPSAJTWYRSISSJ-UHFFFAOYSA-N
MW578.51 g/mol
LogP5.54
Rot. Bonds6

About 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde

2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde (PubChem CID 174730815) has the molecular formula C30H32BrN3O4 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
PubChem CID174730815
Molecular FormulaC30H32BrN3O4
Molecular Weight578.51 g/mol
Exact Mass577.16
IUPAC Name2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccc5ccccc5c4Br)CC3)C(C=O)C2(C)C)cc1OC
InChIInChI=1S/C30H32BrN3O4/c1-30(2)26(18-35)34(32-28(30)20-10-12-24(37-3)25(17-20)38-4)21-13-15-33(16-14-21)29(36)23-11-9-19-7-5-6-8-22(19)27(23)31/h5-12,17-18,21,26H,13-16H2,1-4H3
InChIKeyDPSAJTWYRSISSJ-UHFFFAOYSA-N
XLogP5.54
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The IUPAC name of 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde (CID 174730815) is 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The canonical SMILES for 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde is COc1ccc(C2=NN(C3CCN(C(=O)c4ccc5ccccc5c4Br)CC3)C(C=O)C2(C)C)cc1OC.
What is the InChIKey of 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The InChIKey is DPSAJTWYRSISSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O4/c1-30(2)26(18-35)34(32-28(30)20-10-12-24(37-3)25(17-20)38-4)21-13-15-33(16-14-21)29(36)23-11-9-19-7-5-6-8-22(19)27(23)31/h5-12,17-18,21,26H,13-16H2,1-4H3.
What are the key properties of 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde has a molecular weight of 578.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).