2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid

C25H28Cl2N4O5 — CID 44544396

IUPAC2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid
SMILESCOc1ccc(C2CC(C(=O)NN3CCCCC3COCC(=O)O)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H28Cl2N4O5/c1-35-19-8-5-16(6-9-19)23-13-21(28-31(23)22-10-7-17(26)12-20(22)27)25(34)29-30-11-3-2-4-18(30)14-36-15-24(32)33/h5-10,12,18,23H,2-4,11,13-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyYKEDXBVVJCOUIF-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.30
Rot. Bonds9

About 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid

2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid (PubChem CID 44544396) has the molecular formula C25H28Cl2N4O5 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid
PubChem CID44544396
Molecular FormulaC25H28Cl2N4O5
Molecular Weight535.43 g/mol
Exact Mass534.14
IUPAC Name2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid
SMILESCOc1ccc(C2CC(C(=O)NN3CCCCC3COCC(=O)O)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H28Cl2N4O5/c1-35-19-8-5-16(6-9-19)23-13-21(28-31(23)22-10-7-17(26)12-20(22)27)25(34)29-30-11-3-2-4-18(30)14-36-15-24(32)33/h5-10,12,18,23H,2-4,11,13-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyYKEDXBVVJCOUIF-UHFFFAOYSA-N
XLogP4.30
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 44544494
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 67248946
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488
(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 69381529
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;thiocyanic acid
CID 87794172
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326386
3-(4-chlorophenyl)-N-cyclopropyl-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326291
(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 69379783
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112066

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid (CID 44544396) is 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid is COc1ccc(C2CC(C(=O)NN3CCCCC3COCC(=O)O)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid?
The InChIKey is YKEDXBVVJCOUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O5/c1-35-19-8-5-16(6-9-19)23-13-21(28-31(23)22-10-7-17(26)12-20(22)27)25(34)29-30-11-3-2-4-18(30)14-36-15-24(32)33/h5-10,12,18,23H,2-4,11,13-15H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid?
2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid has a molecular weight of 535.43 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 44544396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).