N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

C21H22N4O3S — CID 131697416

IUPACN-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cc(C)cs2)CCC3)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-10-19(29-13-14)21(27)24-8-3-9-25-18(12-24)17(11-22-25)20(26)23-15-4-6-16(28-2)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26)
InChIKeyYKBAYRSEUYDIBT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.56
Rot. Bonds4

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

N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (PubChem CID 131697416) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
PubChem CID131697416
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cc(C)cs2)CCC3)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-10-19(29-13-14)21(27)24-8-3-9-25-18(12-24)17(11-22-25)20(26)23-15-4-6-16(28-2)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26)
InChIKeyYKBAYRSEUYDIBT-UHFFFAOYSA-N
XLogP3.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-N-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697421
N-phenyl-5-(1H-pyrazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131686422
N-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)-1H-pyrazole-4-carboxamide
CID 4063626
5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696756
4-methyl-N-[4-[5-(pyrrolidine-1-carbonyl)tetrazol-2-yl]phenyl]thiophene-2-carboxamide
CID 71792316
(4-methoxythiophen-2-yl)-piperidin-1-ylmethanone
CID 79459949
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
[3-(methoxymethyl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 52992866
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
N-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methylthiophene-2-carboxamide
CID 46107021
N-(4-methoxyphenyl)-2-methyl-5-methylsulfanylbenzamide
CID 47148827

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (CID 131697416) is N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cc(C)cs2)CCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The InChIKey is YKBAYRSEUYDIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-10-19(29-13-14)21(27)24-8-3-9-25-18(12-24)17(11-22-25)20(26)23-15-4-6-16(28-2)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 131697416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).