methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate

C16H18ClN3O2 — CID 110193904

IUPACmethyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCNCC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)14-15(20-8-6-18-7-9-20)13(10-19-14)11-2-4-12(17)5-3-11/h2-5,10,18-19H,6-9H2,1H3
InChIKeyMHPGKCVDBJWSDC-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate

methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate (PubChem CID 110193904) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate
PubChem CID110193904
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCNCC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)14-15(20-8-6-18-7-9-20)13(10-19-14)11-2-4-12(17)5-3-11/h2-5,10,18-19H,6-9H2,1H3
InChIKeyMHPGKCVDBJWSDC-UHFFFAOYSA-N
XLogP2.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate (CID 110193904) is methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCNCC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate?
The InChIKey is MHPGKCVDBJWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-22-16(21)14-15(20-8-6-18-7-9-20)13(10-19-14)11-2-4-12(17)5-3-11/h2-5,10,18-19H,6-9H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate?
methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 110193904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).