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

C26H30BrN3O4 — CID 174730843

IUPAC2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4Br)CC3)C(C=O)C2(C)C)cc1OC
InChIInChI=1S/C26H30BrN3O4/c1-26(2)23(16-31)30(28-24(26)17-9-10-21(33-3)22(15-17)34-4)18-11-13-29(14-12-18)25(32)19-7-5-6-8-20(19)27/h5-10,15-16,18,23H,11-14H2,1-4H3
InChIKeyICWZFDRLZPSCOG-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.38
Rot. Bonds6

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

2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde (PubChem CID 174730843) has the molecular formula C26H30BrN3O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
PubChem CID174730843
Molecular FormulaC26H30BrN3O4
Molecular Weight528.45 g/mol
Exact Mass527.14
IUPAC Name2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4Br)CC3)C(C=O)C2(C)C)cc1OC
InChIInChI=1S/C26H30BrN3O4/c1-26(2)23(16-31)30(28-24(26)17-9-10-21(33-3)22(15-17)34-4)18-11-13-29(14-12-18)25(32)19-7-5-6-8-20(19)27/h5-10,15-16,18,23H,11-14H2,1-4H3
InChIKeyICWZFDRLZPSCOG-UHFFFAOYSA-N
XLogP4.38
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
CID 174730815
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
CID 67365319
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
(2-bromophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616521
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202069
(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3942200
2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 142792732
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(2-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396817
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
CID 66616525

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The IUPAC name of 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde (CID 174730843) is 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The canonical SMILES for 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde is COc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4Br)CC3)C(C=O)C2(C)C)cc1OC.
What is the InChIKey of 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
The InChIKey is ICWZFDRLZPSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O4/c1-26(2)23(16-31)30(28-24(26)17-9-10-21(33-3)22(15-17)34-4)18-11-13-29(14-12-18)25(32)19-7-5-6-8-20(19)27/h5-10,15-16,18,23H,11-14H2,1-4H3.
What are the key properties of 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde?
2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde has a molecular weight of 528.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).