3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde

C14H12Cl2N2O3 — CID 87545488

IUPAC3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C2CC2)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-18-14(8(6-19)13(17-18)7-2-3-7)21-12-5-11(20)9(15)4-10(12)16/h4-7,20H,2-3H2,1H3
InChIKeyKIWYTCJWZNYYPU-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.91
Rot. Bonds4

About 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde

3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87545488) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
PubChem CID87545488
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C2CC2)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-18-14(8(6-19)13(17-18)7-2-3-7)21-12-5-11(20)9(15)4-10(12)16/h4-7,20H,2-3H2,1H3
InChIKeyKIWYTCJWZNYYPU-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde (CID 87545488) is 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde is Cn1nc(C2CC2)c(C=O)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is KIWYTCJWZNYYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-18-14(8(6-19)13(17-18)7-2-3-7)21-12-5-11(20)9(15)4-10(12)16/h4-7,20H,2-3H2,1H3.
What are the key properties of 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde?
3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 327.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87545488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).