4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile

C13H10ClF2N3O2 — CID 21226464

IUPAC4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1C#N
InChIInChI=1S/C13H10ClF2N3O2/c1-19-12(21-13(15)16)10(14)11(18-19)7-3-4-8(6-17)9(5-7)20-2/h3-5,13H,1-2H3
InChIKeyLNVXYRJFVGMSDP-UHFFFAOYSA-N
MW313.69 g/mol
LogP3.22
Rot. Bonds4

About 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile

4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile (PubChem CID 21226464) has the molecular formula C13H10ClF2N3O2 and a molecular weight of 313.69 g/mol. Its IUPAC name is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile
PubChem CID21226464
Molecular FormulaC13H10ClF2N3O2
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1C#N
InChIInChI=1S/C13H10ClF2N3O2/c1-19-12(21-13(15)16)10(14)11(18-19)7-3-4-8(6-17)9(5-7)20-2/h3-5,13H,1-2H3
InChIKeyLNVXYRJFVGMSDP-UHFFFAOYSA-N
XLogP3.22
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile (CID 21226464) is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile is COc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1C#N.
What is the InChIKey of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile?
The InChIKey is LNVXYRJFVGMSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O2/c1-19-12(21-13(15)16)10(14)11(18-19)7-3-4-8(6-17)9(5-7)20-2/h3-5,13H,1-2H3.
What are the key properties of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile?
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile has a molecular weight of 313.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 21226464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).