2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid

C27H30ClN3O7 — CID 142792732

IUPAC2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4cc(OCC(=O)O)ccc4Cl)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30ClN3O7/c1-27(2)24(16-5-8-21(36-3)22(13-16)37-4)29-31(26(27)35)17-9-11-30(12-10-17)25(34)19-14-18(6-7-20(19)28)38-15-23(32)33/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,32,33)
InChIKeyHEQVJWWJUWILJS-UHFFFAOYSA-N
MW544.00 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid

2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid (PubChem CID 142792732) has the molecular formula C27H30ClN3O7 and a molecular weight of 544.00 g/mol. Its IUPAC name is 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
PubChem CID142792732
Molecular FormulaC27H30ClN3O7
Molecular Weight544.00 g/mol
Exact Mass543.18
IUPAC Name2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4cc(OCC(=O)O)ccc4Cl)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30ClN3O7/c1-27(2)24(16-5-8-21(36-3)22(13-16)37-4)29-31(26(27)35)17-9-11-30(12-10-17)25(34)19-14-18(6-7-20(19)28)38-15-23(32)33/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,32,33)
InChIKeyHEQVJWWJUWILJS-UHFFFAOYSA-N
XLogP3.70
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202069
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
CID 66616525
1-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 25115845
5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
CID 67365319
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202398
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 46203370
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
CID 71449885
5-(3,4-dimethoxyphenyl)-4-methyl-2-piperidin-4-yl-4-propylpyrazol-3-one
CID 66616510
2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
CID 174730815
2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11157411

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid (CID 142792732) is 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid is COc1ccc(C2=NN(C3CCN(C(=O)c4cc(OCC(=O)O)ccc4Cl)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid?
The InChIKey is HEQVJWWJUWILJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O7/c1-27(2)24(16-5-8-21(36-3)22(13-16)37-4)29-31(26(27)35)17-9-11-30(12-10-17)25(34)19-14-18(6-7-20(19)28)38-15-23(32)33/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid?
2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid has a molecular weight of 544.00 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 142792732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).