methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C15H17N3O3S — CID 50956873

IUPACmethyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1C)C2
InChIInChI=1S/C15H17N3O3S/c1-10-4-7-22-13(10)14(19)17-5-3-6-18-11(9-17)8-12(16-18)15(20)21-2/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyOPLRQAWWAFTKCS-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.09
Rot. Bonds2

About methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50956873) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50956873
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1C)C2
InChIInChI=1S/C15H17N3O3S/c1-10-4-7-22-13(10)14(19)17-5-3-6-18-11(9-17)8-12(16-18)15(20)21-2/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyOPLRQAWWAFTKCS-UHFFFAOYSA-N
XLogP2.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

(3-Methoxy-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)-thiophen-2-ylmethanone
CID 97515502
ethyl 5-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-3-methylthiophene-2-carboxylate
CID 25854627
Ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46096695
methyl5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50949798
methyl 5-{[3-(acetylamino)-2-thienyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50956520
methyl 5-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50965903
methyl 5-[(3E)-4-phenylbut-3-enoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
Ethyl 5-tert-butyl-1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 132456776
Ethyl 1-methyl-3-{[(2-thienylmethyl)amino]carbonyl}-1H-pyrazole-5-carboxylate
CID 4765084
Methyl 5-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 72007365
Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate
CID 166063067
1-Methyl-5-(thiophen-2-ylmethylcarbamoyl)pyrazole-3-carboxylate
CID 2170932

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50956873) is methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1C)C2.
What is the InChIKey of methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is OPLRQAWWAFTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-4-7-22-13(10)14(19)17-5-3-6-18-11(9-17)8-12(16-18)15(20)21-2/h4,7-8H,3,5-6,9H2,1-2H3.
What are the key properties of methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50956873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).