2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide

C26H29F3N6O3 — CID 144628784

IUPAC2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide
SMILESCNc1cc(C(F)(F)F)ccc1OCCOC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC=O
InChIInChI=1S/C15H15N5O.C11H14F3NO2/c1-11-14(12-8-17-19(2)9-12)18-20(15(11)16-10-21)13-6-4-3-5-7-13;1-15-9-7-8(11(12,13)14)3-4-10(9)17-6-5-16-2/h3-10H,1-2H3,(H,16,21);3-4,7,15H,5-6H2,1-2H3
InChIKeyLXRCTNAHHFSREI-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.92
Rot. Bonds9

About 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide

2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide (PubChem CID 144628784) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide
PubChem CID144628784
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide
SMILESCNc1cc(C(F)(F)F)ccc1OCCOC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC=O
InChIInChI=1S/C15H15N5O.C11H14F3NO2/c1-11-14(12-8-17-19(2)9-12)18-20(15(11)16-10-21)13-6-4-3-5-7-13;1-15-9-7-8(11(12,13)14)3-4-10(9)17-6-5-16-2/h3-10H,1-2H3,(H,16,21);3-4,7,15H,5-6H2,1-2H3
InChIKeyLXRCTNAHHFSREI-UHFFFAOYSA-N
XLogP4.92
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide?
The IUPAC name of 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide (CID 144628784) is 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide?
The canonical SMILES for 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide is CNc1cc(C(F)(F)F)ccc1OCCOC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC=O.
What is the InChIKey of 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide?
The InChIKey is LXRCTNAHHFSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.C11H14F3NO2/c1-11-14(12-8-17-19(2)9-12)18-20(15(11)16-10-21)13-6-4-3-5-7-13;1-15-9-7-8(11(12,13)14)3-4-10(9)17-6-5-16-2/h3-10H,1-2H3,(H,16,21);3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide?
2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide has a molecular weight of 530.55 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide is sourced from PubChem (CID 144628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).