(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone

C22H27Cl2FN4O3 — CID 144720733

IUPAC(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
SMILESCN1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1.O=COCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21FN4O.C8H6Cl2O2/c1-17-5-2-6-19-12(10-17)9-13(16-19)14(20)18-7-3-11(15)4-8-18;9-7-1-6(4-12-5-11)2-8(10)3-7/h9,11H,2-8,10H2,1H3;1-3,5H,4H2
InChIKeyGGMLRUSLPLBROY-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.96
Rot. Bonds4

About (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone

(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone (PubChem CID 144720733) has the molecular formula C22H27Cl2FN4O3 and a molecular weight of 485.39 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
PubChem CID144720733
Molecular FormulaC22H27Cl2FN4O3
Molecular Weight485.39 g/mol
Exact Mass484.14
IUPAC Name(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
SMILESCN1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1.O=COCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21FN4O.C8H6Cl2O2/c1-17-5-2-6-19-12(10-17)9-13(16-19)14(20)18-7-3-11(15)4-8-18;9-7-1-6(4-12-5-11)2-8(10)3-7/h9,11H,2-8,10H2,1H3;1-3,5H,4H2
InChIKeyGGMLRUSLPLBROY-UHFFFAOYSA-N
XLogP3.96
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
CID 144720751
[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine
CID 144720894
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 95228190
(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-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700418
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508
(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95126660
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50962354
1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone (CID 144720733) is (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone is CN1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1.O=COCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The InChIKey is GGMLRUSLPLBROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O.C8H6Cl2O2/c1-17-5-2-6-19-12(10-17)9-13(16-19)14(20)18-7-3-11(15)4-8-18;9-7-1-6(4-12-5-11)2-8(10)3-7/h9,11H,2-8,10H2,1H3;1-3,5H,4H2.
What are the key properties of (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone has a molecular weight of 485.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 144720733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).