3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde

C12H18N2O3S — CID 114798191

IUPAC3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18N2O3S/c1-2-5-14-8-11(9-15)12(13-14)10-3-6-18(16,17)7-4-10/h8-10H,2-7H2,1H3
InChIKeyVXWLJWHTDUILSJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.40
Rot. Bonds4

About 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde

3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 114798191) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde
PubChem CID114798191
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18N2O3S/c1-2-5-14-8-11(9-15)12(13-14)10-3-6-18(16,17)7-4-10/h8-10H,2-7H2,1H3
InChIKeyVXWLJWHTDUILSJ-UHFFFAOYSA-N
XLogP1.40
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.40
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

1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
CID 61270306
3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 104508628
3-methoxy-1-propylpyrazole-4-carbaldehyde
CID 139675382
2-(3-cyclopropyl-1-propylpyrazol-4-yl)acetic acid
CID 83883734
4-methyl-1-propylpyrazole-3-carbaldehyde
CID 139675050
1-(3-cyclopropyl-1-propylpyrazol-4-yl)-N-methylmethanamine
CID 83878544
1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde
CID 82399425
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572835
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572836
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
CID 63568228

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde (CID 114798191) is 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is VXWLJWHTDUILSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-5-14-8-11(9-15)12(13-14)10-3-6-18(16,17)7-4-10/h8-10H,2-7H2,1H3.
What are the key properties of 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde?
3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 270.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 114798191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).