[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate

C17H21ClN2O4 — CID 69142463

IUPAC[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1C(C)c1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C17H21ClN2O4/c1-10(2)9-23-15-6-5-13(18)8-14(15)12(4)20-11(3)7-16(19-20)24-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,21,22)
InChIKeyDDBRYMZQJBMREV-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.55
Rot. Bonds6

About [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate

[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69142463) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69142463
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1C(C)c1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C17H21ClN2O4/c1-10(2)9-23-15-6-5-13(18)8-14(15)12(4)20-11(3)7-16(19-20)24-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,21,22)
InChIKeyDDBRYMZQJBMREV-UHFFFAOYSA-N
XLogP4.55
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69142463) is [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1C(C)c1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is DDBRYMZQJBMREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-10(2)9-23-15-6-5-13(18)8-14(15)12(4)20-11(3)7-16(19-20)24-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,21,22).
What are the key properties of [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate has a molecular weight of 352.82 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69142463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).