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

C19H25N3O3 — CID 158098858

IUPAC(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(C(C)O)cc3C2)c1
InChIInChI=1S/C19H25N3O3/c1-13-7-14(2)9-16(8-13)12-25-19(24)21-5-4-6-22-17(11-21)10-18(20-22)15(3)23/h7-10,15,23H,4-6,11-12H2,1-3H3
InChIKeyCUENQHDWSGXWEJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.10
Rot. Bonds3

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

(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 158098858) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID158098858
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(C(C)O)cc3C2)c1
InChIInChI=1S/C19H25N3O3/c1-13-7-14(2)9-16(8-13)12-25-19(24)21-5-4-6-22-17(11-21)10-18(20-22)15(3)23/h7-10,15,23H,4-6,11-12H2,1-3H3
InChIKeyCUENQHDWSGXWEJ-UHFFFAOYSA-N
XLogP3.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 163916492
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460564
(3,5-dimethylphenyl)methyl 2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160850932
(3-chloro-5-methylphenyl)methyl 2-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158854736
3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 158667245
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460595
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 90648288
2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
CID 160664243
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161067955
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 158098858) is (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(C)O)cc3C2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is CUENQHDWSGXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-7-14(2)9-16(8-13)12-25-19(24)21-5-4-6-22-17(11-21)10-18(20-22)15(3)23/h7-10,15,23H,4-6,11-12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 158098858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).