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

C12H7ClF2N4O3 — CID 21226456

IUPAC4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile
SMILESCn1nc(-c2ccc(C#N)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7ClF2N4O3/c1-18-11(22-12(14)15)9(13)10(17-18)6-2-3-7(5-16)8(4-6)19(20)21/h2-4,12H,1H3
InChIKeyMIWBWOSORLYLKR-UHFFFAOYSA-N
MW328.66 g/mol
LogP3.12
Rot. Bonds4

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

4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile (PubChem CID 21226456) has the molecular formula C12H7ClF2N4O3 and a molecular weight of 328.66 g/mol. Its IUPAC name is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile
PubChem CID21226456
Molecular FormulaC12H7ClF2N4O3
Molecular Weight328.66 g/mol
Exact Mass328.02
IUPAC Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile
SMILESCn1nc(-c2ccc(C#N)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7ClF2N4O3/c1-18-11(22-12(14)15)9(13)10(17-18)6-2-3-7(5-16)8(4-6)19(20)21/h2-4,12H,1H3
InChIKeyMIWBWOSORLYLKR-UHFFFAOYSA-N
XLogP3.12
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile?
The IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile (CID 21226456) is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile is Cn1nc(-c2ccc(C#N)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F.
What is the InChIKey of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile?
The InChIKey is MIWBWOSORLYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4O3/c1-18-11(22-12(14)15)9(13)10(17-18)6-2-3-7(5-16)8(4-6)19(20)21/h2-4,12H,1H3.
What are the key properties of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile?
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile has a molecular weight of 328.66 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 21226456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).