[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

C22H29FN6O — CID 110220782

IUPAC[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCCn1cc(CN2CCN(c3c(F)cccc3C(O)c3nccn3C)CC2)c(C)n1
InChIInChI=1S/C22H29FN6O/c1-4-29-15-17(16(2)25-29)14-27-10-12-28(13-11-27)20-18(6-5-7-19(20)23)21(30)22-24-8-9-26(22)3/h5-9,15,21,30H,4,10-14H2,1-3H3
InChIKeyCGWIGOBXYYJBBB-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.49
Rot. Bonds6

About [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (PubChem CID 110220782) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
PubChem CID110220782
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCCn1cc(CN2CCN(c3c(F)cccc3C(O)c3nccn3C)CC2)c(C)n1
InChIInChI=1S/C22H29FN6O/c1-4-29-15-17(16(2)25-29)14-27-10-12-28(13-11-27)20-18(6-5-7-19(20)23)21(30)22-24-8-9-26(22)3/h5-9,15,21,30H,4,10-14H2,1-3H3
InChIKeyCGWIGOBXYYJBBB-UHFFFAOYSA-N
XLogP2.49
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (CID 110220782) is [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is CCn1cc(CN2CCN(c3c(F)cccc3C(O)c3nccn3C)CC2)c(C)n1.
What is the InChIKey of [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is CGWIGOBXYYJBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-4-29-15-17(16(2)25-29)14-27-10-12-28(13-11-27)20-18(6-5-7-19(20)23)21(30)22-24-8-9-26(22)3/h5-9,15,21,30H,4,10-14H2,1-3H3.
What are the key properties of [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 412.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 110220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).