2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol

C15H22ClN3O2 — CID 50962252

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccco1)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C15H22ClN3O2/c1-4-12(10-20)19(8-13-6-5-7-21-13)9-14-11(2)17-18(3)15(14)16/h5-7,12,20H,4,8-10H2,1-3H3
InChIKeyVKFVXQATGAYWFX-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.75
Rot. Bonds7

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol (PubChem CID 50962252) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol
PubChem CID50962252
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccco1)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C15H22ClN3O2/c1-4-12(10-20)19(8-13-6-5-7-21-13)9-14-11(2)17-18(3)15(14)16/h5-7,12,20H,4,8-10H2,1-3H3
InChIKeyVKFVXQATGAYWFX-UHFFFAOYSA-N
XLogP2.75
TPSA54.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol (CID 50962252) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1ccco1)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol?
The InChIKey is VKFVXQATGAYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-4-12(10-20)19(8-13-6-5-7-21-13)9-14-11(2)17-18(3)15(14)16/h5-7,12,20H,4,8-10H2,1-3H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol has a molecular weight of 311.81 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 50962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).