4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride

C19H24ClN3O2 — CID 47610401

IUPAC4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
SMILESCl.Cn1cc(CNC2CCC(O)CC2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C19H23N3O2.ClH/c1-22-12-14(11-20-15-6-8-16(23)9-7-15)19(21-22)18-10-13-4-2-3-5-17(13)24-18;/h2-5,10,12,15-16,20,23H,6-9,11H2,1H3;1H
InChIKeyYPJBXMUJCBAAFG-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.65
Rot. Bonds4

About 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride

4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride (PubChem CID 47610401) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
PubChem CID47610401
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
SMILESCl.Cn1cc(CNC2CCC(O)CC2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C19H23N3O2.ClH/c1-22-12-14(11-20-15-6-8-16(23)9-7-15)19(21-22)18-10-13-4-2-3-5-17(13)24-18;/h2-5,10,12,15-16,20,23H,6-9,11H2,1H3;1H
InChIKeyYPJBXMUJCBAAFG-UHFFFAOYSA-N
XLogP3.65
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride (CID 47610401) is 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride is Cl.Cn1cc(CNC2CCC(O)CC2)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride?
The InChIKey is YPJBXMUJCBAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.ClH/c1-22-12-14(11-20-15-6-8-16(23)9-7-15)19(21-22)18-10-13-4-2-3-5-17(13)24-18;/h2-5,10,12,15-16,20,23H,6-9,11H2,1H3;1H.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride?
4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 47610401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).