3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile

C16H18ClN3O2 — CID 58907201

IUPAC3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
SMILESCCc1c(CO)nn(C(C)C)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H18ClN3O2/c1-4-14-15(9-21)19-20(10(2)3)16(14)22-13-6-11(8-18)5-12(17)7-13/h5-7,10,21H,4,9H2,1-3H3
InChIKeyGCXVQRFESFCTPC-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.84
Rot. Bonds5

About 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile

3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile (PubChem CID 58907201) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
PubChem CID58907201
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
SMILESCCc1c(CO)nn(C(C)C)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H18ClN3O2/c1-4-14-15(9-21)19-20(10(2)3)16(14)22-13-6-11(8-18)5-12(17)7-13/h5-7,10,21H,4,9H2,1-3H3
InChIKeyGCXVQRFESFCTPC-UHFFFAOYSA-N
XLogP3.84
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile (CID 58907201) is 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile is CCc1c(CO)nn(C(C)C)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile?
The InChIKey is GCXVQRFESFCTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-4-14-15(9-21)19-20(10(2)3)16(14)22-13-6-11(8-18)5-12(17)7-13/h5-7,10,21H,4,9H2,1-3H3.
What are the key properties of 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile?
3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile has a molecular weight of 319.79 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile is sourced from PubChem (CID 58907201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).