1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde

C14H12Cl2F3N3O — CID 19778272

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N(C)C)c1C=O
InChIInChI=1S/C14H12Cl2F3N3O/c1-7-9(6-23)13(21(2)3)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3
InChIKeyPFADHLJTEPUYRF-UHFFFAOYSA-N
MW366.17 g/mol
LogP4.38
Rot. Bonds3

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde (PubChem CID 19778272) has the molecular formula C14H12Cl2F3N3O and a molecular weight of 366.17 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde
PubChem CID19778272
Molecular FormulaC14H12Cl2F3N3O
Molecular Weight366.17 g/mol
Exact Mass365.03
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N(C)C)c1C=O
InChIInChI=1S/C14H12Cl2F3N3O/c1-7-9(6-23)13(21(2)3)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3
InChIKeyPFADHLJTEPUYRF-UHFFFAOYSA-N
XLogP4.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
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 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde (CID 19778272) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N(C)C)c1C=O.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is PFADHLJTEPUYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O/c1-7-9(6-23)13(21(2)3)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 366.17 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19778272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).