methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate

C23H25N5O3 — CID 95100644

IUPACmethyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H25N5O3/c1-31-22(29)21(13-17-7-3-2-4-8-17)25-23(30)27-11-6-12-28-19(16-27)14-20(26-28)18-9-5-10-24-15-18/h2-5,7-10,14-15,21H,6,11-13,16H2,1H3,(H,25,30)/t21-/m1/s1
InChIKeyZCELXZPIRCJTIY-OAQYLSRUSA-N
MW419.49 g/mol
LogP2.64
Rot. Bonds5

About methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate

methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate (PubChem CID 95100644) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate
PubChem CID95100644
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H25N5O3/c1-31-22(29)21(13-17-7-3-2-4-8-17)25-23(30)27-11-6-12-28-19(16-27)14-20(26-28)18-9-5-10-24-15-18/h2-5,7-10,14-15,21H,6,11-13,16H2,1H3,(H,25,30)/t21-/m1/s1
InChIKeyZCELXZPIRCJTIY-OAQYLSRUSA-N
XLogP2.64
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate with MolForge

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Related Compounds

phenyl-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155566645
N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53165202
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 78447891
3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
CID 53165148
methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
CID 134355725
1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
CID 53165040
methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
CID 39335890
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate (CID 95100644) is methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCn2nc(-c3cccnc3)cc2C1.
What is the InChIKey of methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate?
The InChIKey is ZCELXZPIRCJTIY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-22(29)21(13-17-7-3-2-4-8-17)25-23(30)27-11-6-12-28-19(16-27)14-20(26-28)18-9-5-10-24-15-18/h2-5,7-10,14-15,21H,6,11-13,16H2,1H3,(H,25,30)/t21-/m1/s1.
What are the key properties of methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate?
methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate has a molecular weight of 419.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate is sourced from PubChem (CID 95100644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).