3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol

C12H14ClN3O — CID 79032587

IUPAC3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1[nH]ncc1CNCc1c(O)cccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8-9(6-15-16-8)5-14-7-10-11(13)3-2-4-12(10)17/h2-4,6,14,17H,5,7H2,1H3,(H,15,16)
InChIKeyQWGXQRLIHBLIPD-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.37
Rot. Bonds4

About 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol

3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 79032587) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol
PubChem CID79032587
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1[nH]ncc1CNCc1c(O)cccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8-9(6-15-16-8)5-14-7-10-11(13)3-2-4-12(10)17/h2-4,6,14,17H,5,7H2,1H3,(H,15,16)
InChIKeyQWGXQRLIHBLIPD-UHFFFAOYSA-N
XLogP2.37
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol (CID 79032587) is 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol is Cc1[nH]ncc1CNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is QWGXQRLIHBLIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-9(6-15-16-8)5-14-7-10-11(13)3-2-4-12(10)17/h2-4,6,14,17H,5,7H2,1H3,(H,15,16).
What are the key properties of 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol?
3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 251.72 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 79032587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).