1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol

C18H20ClN3O2 — CID 111468694

IUPAC1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol
SMILESCn1nc(-c2ccccc2)c(CNCC(C)(O)c2ccco2)c1Cl
InChIInChI=1S/C18H20ClN3O2/c1-18(23,15-9-6-10-24-15)12-20-11-14-16(21-22(2)17(14)19)13-7-4-3-5-8-13/h3-10,20,23H,11-12H2,1-2H3
InChIKeyJGTYMIVXSWRZRE-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.33
Rot. Bonds6

About 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol

1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol (PubChem CID 111468694) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol
PubChem CID111468694
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol
SMILESCn1nc(-c2ccccc2)c(CNCC(C)(O)c2ccco2)c1Cl
InChIInChI=1S/C18H20ClN3O2/c1-18(23,15-9-6-10-24-15)12-20-11-14-16(21-22(2)17(14)19)13-7-4-3-5-8-13/h3-10,20,23H,11-12H2,1-2H3
InChIKeyJGTYMIVXSWRZRE-UHFFFAOYSA-N
XLogP3.33
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol?
The IUPAC name of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol (CID 111468694) is 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol?
The canonical SMILES for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol is Cn1nc(-c2ccccc2)c(CNCC(C)(O)c2ccco2)c1Cl.
What is the InChIKey of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol?
The InChIKey is JGTYMIVXSWRZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-18(23,15-9-6-10-24-15)12-20-11-14-16(21-22(2)17(14)19)13-7-4-3-5-8-13/h3-10,20,23H,11-12H2,1-2H3.
What are the key properties of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol?
1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol has a molecular weight of 345.83 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-2-(furan-2-yl)propan-2-ol is sourced from PubChem (CID 111468694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).