methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate

C20H20ClN5O2 — CID 22995495

IUPACmethyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nn(-c3ccc(Cl)cc3)cc2-c2ccncc2)CC1
InChIInChI=1S/C20H20ClN5O2/c1-28-20(27)25-12-10-24(11-13-25)19-18(15-6-8-22-9-7-15)14-26(23-19)17-4-2-16(21)3-5-17/h2-9,14H,10-13H2,1H3
InChIKeyBQSDLVANJCPNMT-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.48
Rot. Bonds3

About methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate

methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 22995495) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate
PubChem CID22995495
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Namemethyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nn(-c3ccc(Cl)cc3)cc2-c2ccncc2)CC1
InChIInChI=1S/C20H20ClN5O2/c1-28-20(27)25-12-10-24(11-13-25)19-18(15-6-8-22-9-7-15)14-26(23-19)17-4-2-16(21)3-5-17/h2-9,14H,10-13H2,1H3
InChIKeyBQSDLVANJCPNMT-UHFFFAOYSA-N
XLogP3.48
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate (CID 22995495) is methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nn(-c3ccc(Cl)cc3)cc2-c2ccncc2)CC1.
What is the InChIKey of methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate?
The InChIKey is BQSDLVANJCPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-28-20(27)25-12-10-24(11-13-25)19-18(15-6-8-22-9-7-15)14-26(23-19)17-4-2-16(21)3-5-17/h2-9,14H,10-13H2,1H3.
What are the key properties of methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate?
methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 397.87 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-chlorophenyl)-4-pyridin-4-ylpyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22995495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).