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

C27H33F3N4O2 — CID 159705410

IUPAC1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
SMILESC.C.Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.Cc1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C13H13F3N2O.C12H12N2O.2CH4/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;2*1H4
InChIKeyMYDMBYDFLAOVRF-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.16
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 159705410) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 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 CID159705410
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name1-benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
SMILESC.C.Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.Cc1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C13H13F3N2O.C12H12N2O.2CH4/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;2*1H4
InChIKeyMYDMBYDFLAOVRF-UHFFFAOYSA-N
XLogP6.16
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.16
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-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
1-Benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 62891783
1-[(2,4-Difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 64448643
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
1-[[4-[(4-Cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704582
1-[[4-[(4-Methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 121282235
1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 121282241

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 159705410) 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.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 MYDMBYDFLAOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O.C12H12N2O.2CH4/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;2*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 502.58 g/mol, XLogP of 6.16, 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 159705410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).