(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C20H23N5O3 — CID 157284711

IUPAC(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(-c4noc(C)n4)cc3C2)c1
InChIInChI=1S/C20H23N5O3/c1-13-7-14(2)9-16(8-13)12-27-20(26)24-5-4-6-25-17(11-24)10-18(22-25)19-21-15(3)28-23-19/h7-10H,4-6,11-12H2,1-3H3
InChIKeySTESXVMZUBPODR-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.40
Rot. Bonds3

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

(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 157284711) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID157284711
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(-c4noc(C)n4)cc3C2)c1
InChIInChI=1S/C20H23N5O3/c1-13-7-14(2)9-16(8-13)12-27-20(26)24-5-4-6-25-17(11-24)10-18(22-25)19-21-15(3)28-23-19/h7-10H,4-6,11-12H2,1-3H3
InChIKeySTESXVMZUBPODR-UHFFFAOYSA-N
XLogP3.40
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345669
3,5-bis(trifluoromethyl)benzyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5 (6H)-carboxylate
CID 90455903
[3-Methyl-5-(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 123183954
2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline
CID 134549783
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160829692
5-[5-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 163723535
2-(Dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
CID 117863320
2-(Diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
CID 117863518
(3,5-Dimethylphenyl)methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157512126
(3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 172957543
(3-{5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
CID 29184127
3-{5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
CID 56891028

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 157284711) is (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(C)cc(COC(=O)N2CCCn3nc(-c4noc(C)n4)cc3C2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is STESXVMZUBPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-7-14(2)9-16(8-13)12-27-20(26)24-5-4-6-25-17(11-24)10-18(22-25)19-21-15(3)28-23-19/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 157284711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).