chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde

C19H14CrF3N2O2- — CID 155745962

IUPACchromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde
SMILESCn1cc(-c2ccc(OCc3cc[c-]cc3)cc2C=O)c(C(F)(F)F)n1.[Cr]
InChIInChI=1S/C19H14F3N2O2.Cr/c1-24-10-17(18(23-24)19(20,21)22)16-8-7-15(9-14(16)11-25)26-12-13-5-3-2-4-6-13;/h3-11H,12H2,1H3;/q-1;
InChIKeyAGUUHMSOFPFCMT-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.30
Rot. Bonds5

About chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde

chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde (PubChem CID 155745962) has the molecular formula C19H14CrF3N2O2- and a molecular weight of 411.32 g/mol. Its IUPAC name is chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde.

Molecular Properties

Compound Namechromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde
PubChem CID155745962
Molecular FormulaC19H14CrF3N2O2-
Molecular Weight411.32 g/mol
Exact Mass411.04
IUPAC Namechromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde
SMILESCn1cc(-c2ccc(OCc3cc[c-]cc3)cc2C=O)c(C(F)(F)F)n1.[Cr]
InChIInChI=1S/C19H14F3N2O2.Cr/c1-24-10-17(18(23-24)19(20,21)22)16-8-7-15(9-14(16)11-25)26-12-13-5-3-2-4-6-13;/h3-11H,12H2,1H3;/q-1;
InChIKeyAGUUHMSOFPFCMT-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde?
The IUPAC name of chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde (CID 155745962) is chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde.
What is the SMILES notation for chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde?
The canonical SMILES for chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde is Cn1cc(-c2ccc(OCc3cc[c-]cc3)cc2C=O)c(C(F)(F)F)n1.[Cr].
What is the InChIKey of chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde?
The InChIKey is AGUUHMSOFPFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N2O2.Cr/c1-24-10-17(18(23-24)19(20,21)22)16-8-7-15(9-14(16)11-25)26-12-13-5-3-2-4-6-13;/h3-11H,12H2,1H3;/q-1;.
What are the key properties of chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde?
chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde has a molecular weight of 411.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(phenylmethoxy)benzaldehyde is sourced from PubChem (CID 155745962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).