2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride

C22H28Cl2N4O3S — CID 139743809

IUPAC2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCc2cnn(CC(=O)O)c2-c2cccs2)CC1.Cl.Cl
InChIInChI=1S/C22H26N4O3S.2ClH/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-8-17-15-23-26(16-21(27)28)22(17)20-7-4-14-30-20;;/h2-7,14-15H,8-13,16H2,1H3,(H,27,28);2*1H
InChIKeyUCBGZXHEKGGAOZ-UHFFFAOYSA-N
MW499.46 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride

2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride (PubChem CID 139743809) has the molecular formula C22H28Cl2N4O3S and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride
PubChem CID139743809
Molecular FormulaC22H28Cl2N4O3S
Molecular Weight499.46 g/mol
Exact Mass498.13
IUPAC Name2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCc2cnn(CC(=O)O)c2-c2cccs2)CC1.Cl.Cl
InChIInChI=1S/C22H26N4O3S.2ClH/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-8-17-15-23-26(16-21(27)28)22(17)20-7-4-14-30-20;;/h2-7,14-15H,8-13,16H2,1H3,(H,27,28);2*1H
InChIKeyUCBGZXHEKGGAOZ-UHFFFAOYSA-N
XLogP3.91
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-thiophen-2-ylpyrazol-1-yl]ethanol
CID 139743805
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 10617524
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17428471
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-(2,4-dimethoxyphenyl)-4-[2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethyl]piperazine
CID 139743839
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9026865
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-thiazol-2-amine
CID 89427881

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride (CID 139743809) is 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride is COc1ccccc1N1CCN(CCc2cnn(CC(=O)O)c2-c2cccs2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride?
The InChIKey is UCBGZXHEKGGAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.2ClH/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-8-17-15-23-26(16-21(27)28)22(17)20-7-4-14-30-20;;/h2-7,14-15H,8-13,16H2,1H3,(H,27,28);2*1H.
What are the key properties of 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride?
2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride has a molecular weight of 499.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-ylpyrazol-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 139743809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).