N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

C23H23FN4O3 — CID 131696738

IUPACN-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOCc1ccc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)cc1
InChIInChI=1S/C23H23FN4O3/c1-31-15-16-6-8-17(9-7-16)23(30)27-10-3-11-28-21(14-27)20(13-25-28)22(29)26-19-5-2-4-18(24)12-19/h2,4-9,12-13H,3,10-11,14-15H2,1H3,(H,26,29)
InChIKeyPLDFEZNPRJDDMI-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.47
Rot. Bonds5

About N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (PubChem CID 131696738) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
PubChem CID131696738
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOCc1ccc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)cc1
InChIInChI=1S/C23H23FN4O3/c1-31-15-16-6-8-17(9-7-16)23(30)27-10-3-11-28-21(14-27)20(13-25-28)22(29)26-19-5-2-4-18(24)12-19/h2,4-9,12-13H,3,10-11,14-15H2,1H3,(H,26,29)
InChIKeyPLDFEZNPRJDDMI-UHFFFAOYSA-N
XLogP3.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696839
5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696756
N-phenyl-5-(1H-pyrazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131686422
N-(3-fluorophenyl)-3-(methoxymethyl)benzamide
CID 17462584
N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697416
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
1-(3-fluorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 6467171
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
5-bromo-N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-methylpyrazole-4-carboxamide
CID 75455691
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-(methoxymethyl)-N-methylbenzamide
CID 8621107

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (CID 131696738) is N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is COCc1ccc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The InChIKey is PLDFEZNPRJDDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-15-16-6-8-17(9-7-16)23(30)27-10-3-11-28-21(14-27)20(13-25-28)22(29)26-19-5-2-4-18(24)12-19/h2,4-9,12-13H,3,10-11,14-15H2,1H3,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 131696738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).