N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C21H17ClF2N4O2 — CID 53086344

IUPACN-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H17ClF2N4O2/c22-14-4-7-17(16(24)10-14)25-20(29)18-11-19-21(30)27(8-1-9-28(19)26-18)12-13-2-5-15(23)6-3-13/h2-7,10-11H,1,8-9,12H2,(H,25,29)
InChIKeyNFXDAWXEBZKNAI-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.11
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53086344) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53086344
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC NameN-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H17ClF2N4O2/c22-14-4-7-17(16(24)10-14)25-20(29)18-11-19-21(30)27(8-1-9-28(19)26-18)12-13-2-5-15(23)6-3-13/h2-7,10-11H,1,8-9,12H2,(H,25,29)
InChIKeyNFXDAWXEBZKNAI-UHFFFAOYSA-N
XLogP4.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50797863
N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034527
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049555
N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53029178
N-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42854942
5-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049797
methyl 5-[(4-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049547
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332100
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50797944
N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964817

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53086344) is N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is NFXDAWXEBZKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c22-14-4-7-17(16(24)10-14)25-20(29)18-11-19-21(30)27(8-1-9-28(19)26-18)12-13-2-5-15(23)6-3-13/h2-7,10-11H,1,8-9,12H2,(H,25,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53086344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).