4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol

C14H18N2O3 — CID 174593935

IUPAC4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol
SMILESCn1cc(-c2ccc(OCCC(O)CO)cc2)cn1
InChIInChI=1S/C14H18N2O3/c1-16-9-12(8-15-16)11-2-4-14(5-3-11)19-7-6-13(18)10-17/h2-5,8-9,13,17-18H,6-7,10H2,1H3
InChIKeyASXWRSZNWFIIKA-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.21
Rot. Bonds6

About 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol

4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol (PubChem CID 174593935) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol
PubChem CID174593935
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol
SMILESCn1cc(-c2ccc(OCCC(O)CO)cc2)cn1
InChIInChI=1S/C14H18N2O3/c1-16-9-12(8-15-16)11-2-4-14(5-3-11)19-7-6-13(18)10-17/h2-5,8-9,13,17-18H,6-7,10H2,1H3
InChIKeyASXWRSZNWFIIKA-UHFFFAOYSA-N
XLogP1.21
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol (CID 174593935) is 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol is Cn1cc(-c2ccc(OCCC(O)CO)cc2)cn1.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol?
The InChIKey is ASXWRSZNWFIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16-9-12(8-15-16)11-2-4-14(5-3-11)19-7-6-13(18)10-17/h2-5,8-9,13,17-18H,6-7,10H2,1H3.
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol?
4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol has a molecular weight of 262.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)phenoxy]butane-1,2-diol is sourced from PubChem (CID 174593935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).