5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde

C11H12ClN3O2 — CID 166083367

IUPAC5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(-c2cc(C)on2)c(C=O)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-3-4-15-11(12)8(6-16)10(13-15)9-5-7(2)17-14-9/h5-6H,3-4H2,1-2H3
InChIKeyMTTLYVCEVZNDCE-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.72
Rot. Bonds4

About 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde

5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 166083367) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde
PubChem CID166083367
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(-c2cc(C)on2)c(C=O)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-3-4-15-11(12)8(6-16)10(13-15)9-5-7(2)17-14-9/h5-6H,3-4H2,1-2H3
InChIKeyMTTLYVCEVZNDCE-UHFFFAOYSA-N
XLogP2.72
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isoxazole, 3-(1,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-
CID 483254
3-(1-Ethyl-5-methyl-1H-pyrazol-3-yl)-5-methyl-isoxazole
CID 483256
3-(2,5-Dimethyl-2H-pyrazol-3-yl)-5-methyl-isoxazole
CID 483253
3-(2-Ethyl-5-methyl-2H-pyrazol-3-yl)-5-methyl-isoxazole
CID 483255
2-[3-Methyl-5-(5-methyl-isoxazol-3-yl)-pyrazol-1-yl]-ethanol
CID 483257
2-[5-Methyl-3-(5-methyl-isoxazol-3-yl)-pyrazol-1-yl]-ethanol
CID 483258
1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}azepan-3-amine
CID 70727303
4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
CID 56702392
3-(5-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazol-3-yl)-5-methylisoxazole
CID 56888513
4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-2-morpholinecarboxamide
CID 56901169
(3R*,4R*)-1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)-3-piperidinol
CID 56905355
4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-2-morpholinecarboxylic acid
CID 56909498

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde (CID 166083367) is 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde is CCCn1nc(-c2cc(C)on2)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is MTTLYVCEVZNDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-3-4-15-11(12)8(6-16)10(13-15)9-5-7(2)17-14-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde?
5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 253.69 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(5-methyl-1,2-oxazol-3-yl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 166083367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).