methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate

C14H17N3O3S — CID 75358478

IUPACmethyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2cccs2)c(C)nn1C
InChIInChI=1S/C14H17N3O3S/c1-9-12(13(14(19)20-3)17(2)16-9)15-11(18)7-6-10-5-4-8-21-10/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyCZTRNLBELOJVJK-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.15
Rot. Bonds5

About methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate

methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate (PubChem CID 75358478) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
PubChem CID75358478
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2cccs2)c(C)nn1C
InChIInChI=1S/C14H17N3O3S/c1-9-12(13(14(19)20-3)17(2)16-9)15-11(18)7-6-10-5-4-8-21-10/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyCZTRNLBELOJVJK-UHFFFAOYSA-N
XLogP2.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-thiophen-2-ylacetate
CID 7696466
N-(1,3-dimethylpyrazol-4-yl)-4-thiophen-2-ylbutanamide
CID 134698261
N-(2-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 17423672
1-(2,5-dimethylpyrazol-3-yl)-3-thiophen-2-ylpropan-1-one
CID 105101493
N-(4-ethylphenyl)-3-thiophen-2-ylpropanamide
CID 70852355
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8835288
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95748937
N-(1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 29369897
N'-methyl-3-thiophen-2-ylpropanehydrazide
CID 116846300
methyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749035

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate (CID 75358478) is methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CCc2cccs2)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate?
The InChIKey is CZTRNLBELOJVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-12(13(14(19)20-3)17(2)16-9)15-11(18)7-6-10-5-4-8-21-10/h4-5,8H,6-7H2,1-3H3,(H,15,18).
What are the key properties of methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate is sourced from PubChem (CID 75358478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).