methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate

C31H31Cl2N5O3 — CID 133081706

IUPACmethyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(-c4ccn(CCCc5ccccc5)n4)cc3)CC2)c(Cl)c1
InChIInChI=1S/C31H31Cl2N5O3/c1-41-30(39)24-20-26(32)29(27(33)21-24)34-31(40)37-18-16-36(17-19-37)25-11-9-23(10-12-25)28-13-15-38(35-28)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-13,15,20-21H,5,8,14,16-19H2,1H3,(H,34,40)
InChIKeyMJHPYTDBJDZMPV-UHFFFAOYSA-N
MW592.53 g/mol
LogP6.63
Rot. Bonds8

About methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 133081706) has the molecular formula C31H31Cl2N5O3 and a molecular weight of 592.53 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID133081706
Molecular FormulaC31H31Cl2N5O3
Molecular Weight592.53 g/mol
Exact Mass591.18
IUPAC Namemethyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(-c4ccn(CCCc5ccccc5)n4)cc3)CC2)c(Cl)c1
InChIInChI=1S/C31H31Cl2N5O3/c1-41-30(39)24-20-26(32)29(27(33)21-24)34-31(40)37-18-16-36(17-19-37)25-11-9-23(10-12-25)28-13-15-38(35-28)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-13,15,20-21H,5,8,14,16-19H2,1H3,(H,34,40)
InChIKeyMJHPYTDBJDZMPV-UHFFFAOYSA-N
XLogP6.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 126542674
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 133081671
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate (CID 133081706) is methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(-c4ccn(CCCc5ccccc5)n4)cc3)CC2)c(Cl)c1.
What is the InChIKey of methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is MJHPYTDBJDZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O3/c1-41-30(39)24-20-26(32)29(27(33)21-24)34-31(40)37-18-16-36(17-19-37)25-11-9-23(10-12-25)28-13-15-38(35-28)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-13,15,20-21H,5,8,14,16-19H2,1H3,(H,34,40).
What are the key properties of methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 592.53 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 133081706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).