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

C18H22N4O3S — CID 50984589

IUPACmethyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(C3CCCN3)s1)C2
InChIInChI=1S/C18H22N4O3S/c1-25-18(24)14-10-12-11-21(8-3-9-22(12)20-14)17(23)16-6-5-15(26-16)13-4-2-7-19-13/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyUUFMRRJDVAFGGP-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.20
Rot. Bonds3

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

methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50984589) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50984589
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Namemethyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(C3CCCN3)s1)C2
InChIInChI=1S/C18H22N4O3S/c1-25-18(24)14-10-12-11-21(8-3-9-22(12)20-14)17(23)16-6-5-15(26-16)13-4-2-7-19-13/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyUUFMRRJDVAFGGP-UHFFFAOYSA-N
XLogP2.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279159
Methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279196
Ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279231
Ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279248
N-methyl-5-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide
CID 70747916
5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide
CID 45215067
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-[(3-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50956873
Methyl 5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50959376
Ethyl 1-methyl-3-{[(2-thienylmethyl)amino]carbonyl}-1H-pyrazole-5-carboxylate
CID 4765084
ethyl 5-(5-(pyridin-2-yl)thiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 58465597
5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59285202

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50984589) is methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(C3CCCN3)s1)C2.
What is the InChIKey of methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is UUFMRRJDVAFGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-18(24)14-10-12-11-21(8-3-9-22(12)20-14)17(23)16-6-5-15(26-16)13-4-2-7-19-13/h5-6,10,13,19H,2-4,7-9,11H2,1H3.
What are the key properties of methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-pyrrolidin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50984589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).