(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C21H23Cl2FN4O3 — CID 86345795

IUPAC(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1
InChIInChI=1S/C21H23Cl2FN4O3/c22-15-8-14(9-16(23)10-15)13-31-21(30)27-4-1-5-28-18(12-27)11-19(25-28)20(29)26-6-2-17(24)3-7-26/h8-11,17H,1-7,12-13H2
InChIKeyMYSBBKFIOOSKBT-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.31
Rot. Bonds3

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

(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345795) has the molecular formula C21H23Cl2FN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345795
Molecular FormulaC21H23Cl2FN4O3
Molecular Weight469.34 g/mol
Exact Mass468.11
IUPAC Name(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1
InChIInChI=1S/C21H23Cl2FN4O3/c22-15-8-14(9-16(23)10-15)13-31-21(30)27-4-1-5-28-18(12-27)11-19(25-28)20(29)26-6-2-17(24)3-7-26/h8-11,17H,1-7,12-13H2
InChIKeyMYSBBKFIOOSKBT-UHFFFAOYSA-N
XLogP4.31
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10793580, Example 47
CID 146216915
US10793580, Example 50
CID 146216936
US10793580, Example 54
CID 146216959
US10793580, Example 51
CID 146217154
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
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
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345884
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345885
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345886
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345925
(3,5-Dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345929
5-(((3-chloro-5-(trifluoromethyl)benzyl)oxy)carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346064

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345795) is (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is MYSBBKFIOOSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN4O3/c22-15-8-14(9-16(23)10-15)13-31-21(30)27-4-1-5-28-18(12-27)11-19(25-28)20(29)26-6-2-17(24)3-7-26/h8-11,17H,1-7,12-13H2.
What are the key properties of (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 469.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).