N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide

C12H10ClF2N3O2 — CID 88849903

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
SMILESCn1cc(NC=O)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C12H10ClF2N3O2/c1-18-5-9(16-6-19)11(17-18)8-4-7(13)2-3-10(8)20-12(14)15/h2-6,12H,1H3,(H,16,19)
InChIKeyQZUPFJYMEWNZQO-UHFFFAOYSA-N
MW301.68 g/mol
LogP2.91
Rot. Bonds5

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide (PubChem CID 88849903) has the molecular formula C12H10ClF2N3O2 and a molecular weight of 301.68 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
PubChem CID88849903
Molecular FormulaC12H10ClF2N3O2
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
SMILESCn1cc(NC=O)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C12H10ClF2N3O2/c1-18-5-9(16-6-19)11(17-18)8-4-7(13)2-3-10(8)20-12(14)15/h2-6,12H,1H3,(H,16,19)
InChIKeyQZUPFJYMEWNZQO-UHFFFAOYSA-N
XLogP2.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide (CID 88849903) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide is Cn1cc(NC=O)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide?
The InChIKey is QZUPFJYMEWNZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3O2/c1-18-5-9(16-6-19)11(17-18)8-4-7(13)2-3-10(8)20-12(14)15/h2-6,12H,1H3,(H,16,19).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide has a molecular weight of 301.68 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide is sourced from PubChem (CID 88849903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).