1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde

C14H14Cl2N2O2 — CID 86617643

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
SMILESCC(C)Oc1cc(C=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2/c1-9(2)20-14-6-12(8-19)18(17-14)7-10-3-4-11(15)5-13(10)16/h3-6,8-9H,7H2,1-2H3
InChIKeyGFKOAKCLUWBMGE-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde

1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde (PubChem CID 86617643) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
PubChem CID86617643
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
SMILESCC(C)Oc1cc(C=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2/c1-9(2)20-14-6-12(8-19)18(17-14)7-10-3-4-11(15)5-13(10)16/h3-6,8-9H,7H2,1-2H3
InChIKeyGFKOAKCLUWBMGE-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
CID 68550099
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propan-1-amine
CID 68551919
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612
3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
CID 69314543
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-yloxypyridin-2-one
CID 67305124
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
CID 173139860

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde (CID 86617643) is 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde is CC(C)Oc1cc(C=O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde?
The InChIKey is GFKOAKCLUWBMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-9(2)20-14-6-12(8-19)18(17-14)7-10-3-4-11(15)5-13(10)16/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde?
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde has a molecular weight of 313.18 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde is sourced from PubChem (CID 86617643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).