methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate

C22H21ClN4O5 — CID 135430355

IUPACmethyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1
InChIInChI=1S/C22H21ClN4O5/c1-32-22(31)14-4-2-13(3-5-14)21(30)27-8-6-26(7-9-27)17-12-24-25-20(17)15-10-16(23)19(29)11-18(15)28/h2-5,10-12,28-29H,6-9H2,1H3,(H,24,25)
InChIKeyYVHLOMHCDUZXSL-UHFFFAOYSA-N
MW456.89 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate

methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate (PubChem CID 135430355) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate
PubChem CID135430355
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Namemethyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1
InChIInChI=1S/C22H21ClN4O5/c1-32-22(31)14-4-2-13(3-5-14)21(30)27-8-6-26(7-9-27)17-12-24-25-20(17)15-10-16(23)19(29)11-18(15)28/h2-5,10-12,28-29H,6-9H2,1H3,(H,24,25)
InChIKeyYVHLOMHCDUZXSL-UHFFFAOYSA-N
XLogP2.89
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone
CID 142912463
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate
CID 135500044
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
CID 132548762
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 24679779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate (CID 135430355) is methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1.
What is the InChIKey of methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate?
The InChIKey is YVHLOMHCDUZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-32-22(31)14-4-2-13(3-5-14)21(30)27-8-6-26(7-9-27)17-12-24-25-20(17)15-10-16(23)19(29)11-18(15)28/h2-5,10-12,28-29H,6-9H2,1H3,(H,24,25).
What are the key properties of methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate?
methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate has a molecular weight of 456.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 135430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).