cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde

C30H32F6N6O4 — CID 160698641

IUPACcyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C18H22F3N3O2.C12H10F3N3O2/c1-26-11-15-14(17(25)12-5-3-2-4-6-12)10-24(23-15)16-8-7-13(9-22-16)18(19,20)21;1-20-7-10-8(6-19)5-18(17-10)11-3-2-9(4-16-11)12(13,14)15/h7-10,12,17,25H,2-6,11H2,1H3;2-6H,7H2,1H3
InChIKeyRQHZTQCFNLVOJL-UHFFFAOYSA-N
MW654.61 g/mol
LogP6.29
Rot. Bonds9

About cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde

cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (PubChem CID 160698641) has the molecular formula C30H32F6N6O4 and a molecular weight of 654.61 g/mol. Its IUPAC name is cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
PubChem CID160698641
Molecular FormulaC30H32F6N6O4
Molecular Weight654.61 g/mol
Exact Mass654.24
IUPAC Namecyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C18H22F3N3O2.C12H10F3N3O2/c1-26-11-15-14(17(25)12-5-3-2-4-6-12)10-24(23-15)16-8-7-13(9-22-16)18(19,20)21;1-20-7-10-8(6-19)5-18(17-10)11-3-2-9(4-16-11)12(13,14)15/h7-10,12,17,25H,2-6,11H2,1H3;2-6H,7H2,1H3
InChIKeyRQHZTQCFNLVOJL-UHFFFAOYSA-N
XLogP6.29
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (CID 160698641) is cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O.
What is the InChIKey of cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The InChIKey is RQHZTQCFNLVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2.C12H10F3N3O2/c1-26-11-15-14(17(25)12-5-3-2-4-6-12)10-24(23-15)16-8-7-13(9-22-16)18(19,20)21;1-20-7-10-8(6-19)5-18(17-10)11-3-2-9(4-16-11)12(13,14)15/h7-10,12,17,25H,2-6,11H2,1H3;2-6H,7H2,1H3.
What are the key properties of cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde has a molecular weight of 654.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 160698641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).