3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

C22H19F6N7O — CID 161373488

IUPAC3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN
InChIInChI=1S/C11H11F3N4.C11H8F3N3O/c1-7-8(4-15)6-18(17-7)9-2-3-10(16-5-9)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-3,5-6H,4,15H2,1H3;2-6H,1H3
InChIKeyVQTRQDCPOUOGDW-UHFFFAOYSA-N
MW511.43 g/mol
LogP4.46
Rot. Bonds4

About 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (PubChem CID 161373488) has the molecular formula C22H19F6N7O and a molecular weight of 511.43 g/mol. Its IUPAC name is 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
PubChem CID161373488
Molecular FormulaC22H19F6N7O
Molecular Weight511.43 g/mol
Exact Mass511.16
IUPAC Name3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN
InChIInChI=1S/C11H11F3N4.C11H8F3N3O/c1-7-8(4-15)6-18(17-7)9-2-3-10(16-5-9)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-3,5-6H,4,15H2,1H3;2-6H,1H3
InChIKeyVQTRQDCPOUOGDW-UHFFFAOYSA-N
XLogP4.46
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10344025, Example 159
CID 118640299
US10344025, Example 156
CID 118640739
US10344025, Example 158
CID 118646339
US10344025, Example 470
CID 118646345
US10344025, Example 474
CID 118646432
US10344025, Example 144
CID 118646486
US10344025, Example 143
CID 118646565
US10344025, Example 476
CID 118646598
US10344025, Example 141
CID 118646705
US10344025, Example 142
CID 118653273
US10344025, Example 145
CID 118653274
1-(pyrazolo[1,5-a]pyridin-4-yl)-5-(trifluoromethyl)-N-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazole-4-carboxamide
CID 134609852

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The IUPAC name of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (CID 161373488) is 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The canonical SMILES for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN.
What is the InChIKey of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The InChIKey is VQTRQDCPOUOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4.C11H8F3N3O/c1-7-8(4-15)6-18(17-7)9-2-3-10(16-5-9)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-3,5-6H,4,15H2,1H3;2-6H,1H3.
What are the key properties of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine has a molecular weight of 511.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 161373488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).