1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane

C26H29F3N4O2 — CID 159180095

IUPAC1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
SMILESC.Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.Cc1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C13H13F3N2O.C12H12N2O.CH4/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10;1-10-12(9-15)8-14(13-10)7-11-5-3-2-4-6-11;/h2-6,8,12,19H,7H2,1H3;2-6,8-9H,7H2,1H3;1H4
InChIKeyKMTWAFAAJPSITO-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.52
Rot. Bonds6

About 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane

1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane (PubChem CID 159180095) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane.

Molecular Properties

Compound Name1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
PubChem CID159180095
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
SMILESC.Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.Cc1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C13H13F3N2O.C12H12N2O.CH4/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10;1-10-12(9-15)8-14(13-10)7-11-5-3-2-4-6-11;/h2-6,8,12,19H,7H2,1H3;2-6,8-9H,7H2,1H3;1H4
InChIKeyKMTWAFAAJPSITO-UHFFFAOYSA-N
XLogP5.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
1-Benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 62891783
1-(4-Fluorobenzyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 63275143
1-[(2,4-Difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 64448643
1-(1-Benzylpiperidin-4-yl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
CID 68422829
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 97746546
1-[[4-(Pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704345
Ethyl 1-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704409
1-[[4-[(4-Carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704460
3-(Difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 117704492
1-[[4-[(4-Methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704548

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane?
The IUPAC name of 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane (CID 159180095) is 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane.
What is the SMILES notation for 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane?
The canonical SMILES for 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane is C.Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.Cc1nn(Cc2ccccc2)cc1C=O.
What is the InChIKey of 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane?
The InChIKey is KMTWAFAAJPSITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O.C12H12N2O.CH4/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10;1-10-12(9-15)8-14(13-10)7-11-5-3-2-4-6-11;/h2-6,8,12,19H,7H2,1H3;2-6,8-9H,7H2,1H3;1H4.
What are the key properties of 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane?
1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane has a molecular weight of 486.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane is sourced from PubChem (CID 159180095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).