2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline

C14H10Cl2F3N3O — CID 15672307

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline
SMILESC#CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H10Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h1,5-6,14,20H,4H2,2H3
InChIKeyMMLAZURDKXFQDZ-UHFFFAOYSA-N
MW364.15 g/mol
LogP4.18
Rot. Bonds5

About 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline (PubChem CID 15672307) has the molecular formula C14H10Cl2F3N3O and a molecular weight of 364.15 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline
PubChem CID15672307
Molecular FormulaC14H10Cl2F3N3O
Molecular Weight364.15 g/mol
Exact Mass363.02
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline
SMILESC#CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H10Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h1,5-6,14,20H,4H2,2H3
InChIKeyMMLAZURDKXFQDZ-UHFFFAOYSA-N
XLogP4.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline (CID 15672307) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline is C#CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline?
The InChIKey is MMLAZURDKXFQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h1,5-6,14,20H,4H2,2H3.
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline has a molecular weight of 364.15 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-ynylaniline is sourced from PubChem (CID 15672307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).