[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride

C16H22Cl2FN3O — CID 47626803

IUPAC[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride
SMILESCC(C)c1nn(C)c(Cl)c1CNCc1ccc(CO)c(F)c1.Cl
InChIInChI=1S/C16H21ClFN3O.ClH/c1-10(2)15-13(16(17)21(3)20-15)8-19-7-11-4-5-12(9-22)14(18)6-11;/h4-6,10,19,22H,7-9H2,1-3H3;1H
InChIKeyJMZWDNIBIVRIOX-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.54
Rot. Bonds6

About [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride

[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride (PubChem CID 47626803) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride
PubChem CID47626803
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride
SMILESCC(C)c1nn(C)c(Cl)c1CNCc1ccc(CO)c(F)c1.Cl
InChIInChI=1S/C16H21ClFN3O.ClH/c1-10(2)15-13(16(17)21(3)20-15)8-19-7-11-4-5-12(9-22)14(18)6-11;/h4-6,10,19,22H,7-9H2,1-3H3;1H
InChIKeyJMZWDNIBIVRIOX-UHFFFAOYSA-N
XLogP3.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride?
The IUPAC name of [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride (CID 47626803) is [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride.
What is the SMILES notation for [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride?
The canonical SMILES for [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride is CC(C)c1nn(C)c(Cl)c1CNCc1ccc(CO)c(F)c1.Cl.
What is the InChIKey of [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride?
The InChIKey is JMZWDNIBIVRIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O.ClH/c1-10(2)15-13(16(17)21(3)20-15)8-19-7-11-4-5-12(9-22)14(18)6-11;/h4-6,10,19,22H,7-9H2,1-3H3;1H.
What are the key properties of [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride?
[4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride has a molecular weight of 362.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol;hydrochloride is sourced from PubChem (CID 47626803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).