3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde

C16H18N2O2S — CID 107761112

IUPAC3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(SC2CCOC2C)c1C=O
InChIInChI=1S/C16H18N2O2S/c1-11-14(10-19)16(21-15-8-9-20-12(15)2)18(17-11)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3
InChIKeyUWZRFBYVFXNFRT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.26
Rot. Bonds4

About 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde

3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 107761112) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID107761112
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(SC2CCOC2C)c1C=O
InChIInChI=1S/C16H18N2O2S/c1-11-14(10-19)16(21-15-8-9-20-12(15)2)18(17-11)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3
InChIKeyUWZRFBYVFXNFRT-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.26
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

3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
CID 63801876
5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 90916998
1,3-dimethyl-5-(2-methyloxolan-3-yl)sulfanylpyrazol-4-amine
CID 107747553
5-[cyclopropylmethyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60984635
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(2,6-dimethylpiperidin-1-yl)methanimine
CID 3319538
(Z)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 6597521
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60979842
5-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 156773816
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 61424993
2,3,5-trichloro-6-(2-methyloxolan-3-yl)sulfanylpyridine
CID 107750991

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde (CID 107761112) is 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(SC2CCOC2C)c1C=O.
What is the InChIKey of 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is UWZRFBYVFXNFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-14(10-19)16(21-15-8-9-20-12(15)2)18(17-11)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3.
What are the key properties of 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde?
3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 302.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 107761112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).