chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol

C7H11Cl3N2O — CID 71416689

IUPACchloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol
SMILESCc1n[nH]c(C)c1CO.ClC(Cl)Cl
InChIInChI=1S/C6H10N2O.CHCl3/c1-4-6(3-9)5(2)8-7-4;2-1(3)4/h9H,3H2,1-2H3,(H,7,8);1H
InChIKeyQBNZFKDLAYWLDW-UHFFFAOYSA-N
MW245.54 g/mol
LogP2.51
Rot. Bonds1

About chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol

chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol (PubChem CID 71416689) has the molecular formula C7H11Cl3N2O and a molecular weight of 245.54 g/mol. Its IUPAC name is chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol.

Molecular Properties

Compound Namechloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol
PubChem CID71416689
Molecular FormulaC7H11Cl3N2O
Molecular Weight245.54 g/mol
Exact Mass243.99
IUPAC Namechloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol
SMILESCc1n[nH]c(C)c1CO.ClC(Cl)Cl
InChIInChI=1S/C6H10N2O.CHCl3/c1-4-6(3-9)5(2)8-7-4;2-1(3)4/h9H,3H2,1-2H3,(H,7,8);1H
InChIKeyQBNZFKDLAYWLDW-UHFFFAOYSA-N
XLogP2.51
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol?
The IUPAC name of chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol (CID 71416689) is chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol.
What is the SMILES notation for chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol?
The canonical SMILES for chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol is Cc1n[nH]c(C)c1CO.ClC(Cl)Cl.
What is the InChIKey of chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol?
The InChIKey is QBNZFKDLAYWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.CHCl3/c1-4-6(3-9)5(2)8-7-4;2-1(3)4/h9H,3H2,1-2H3,(H,7,8);1H.
What are the key properties of chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol?
chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol has a molecular weight of 245.54 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol is sourced from PubChem (CID 71416689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).