1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine

C27H28FN5O — CID 69361024

IUPAC1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(-c2ccc(-n3ncc(CN4CCN(C)CC4)c3-c3ccccc3F)cc2)cn1
InChIInChI=1S/C27H28FN5O/c1-31-13-15-32(16-14-31)19-22-18-30-33(27(22)24-5-3-4-6-25(24)28)23-10-7-20(8-11-23)21-9-12-26(34-2)29-17-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyRREUGYIIUUFKRJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.50
Rot. Bonds6

About 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine

1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine (PubChem CID 69361024) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine
PubChem CID69361024
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(-c2ccc(-n3ncc(CN4CCN(C)CC4)c3-c3ccccc3F)cc2)cn1
InChIInChI=1S/C27H28FN5O/c1-31-13-15-32(16-14-31)19-22-18-30-33(27(22)24-5-3-4-6-25(24)28)23-10-7-20(8-11-23)21-9-12-26(34-2)29-17-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyRREUGYIIUUFKRJ-UHFFFAOYSA-N
XLogP4.50
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine (CID 69361024) is 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine is COc1ccc(-c2ccc(-n3ncc(CN4CCN(C)CC4)c3-c3ccccc3F)cc2)cn1.
What is the InChIKey of 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine?
The InChIKey is RREUGYIIUUFKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-31-13-15-32(16-14-31)19-22-18-30-33(27(22)24-5-3-4-6-25(24)28)23-10-7-20(8-11-23)21-9-12-26(34-2)29-17-21/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine?
1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine has a molecular weight of 457.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenyl)-1-[4-(6-methoxy-3-pyridinyl)phenyl]pyrazol-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 69361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).