[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C17H15ClF3N3O3 — CID 90460547

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=Cc1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,9H,1-3,8,10H2
InChIKeyWLQHZTVPRLRWHX-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.91
Rot. Bonds3

About [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460547) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460547
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=Cc1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,9H,1-3,8,10H2
InChIKeyWLQHZTVPRLRWHX-UHFFFAOYSA-N
XLogP3.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

US10793580, Example 90
CID 146217065
5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345518
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557
3,5-bis(trifluoromethyl)benzyl 2-(methoxy(methyl)carbamoyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345595
5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345631
5-O-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345634
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345711
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345712

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460547) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=Cc1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is WLQHZTVPRLRWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,9H,1-3,8,10H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 401.77 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-formyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).