N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C21H23N5O4 — CID 9075646

IUPACN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H23N5O4/c27-18(10-11-26-20(29)14-8-4-5-9-15(14)21(26)30)24-25-19(28)17-12-16(22-23-17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,22,23)(H,24,27)(H,25,28)/t14-,15-/m0/s1
InChIKeyBTSKMRKKFPZAIQ-GJZGRUSLSA-N
MW409.45 g/mol
LogP1.40
Rot. Bonds5

About N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 9075646) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID9075646
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H23N5O4/c27-18(10-11-26-20(29)14-8-4-5-9-15(14)21(26)30)24-25-19(28)17-12-16(22-23-17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,22,23)(H,24,27)(H,25,28)/t14-,15-/m0/s1
InChIKeyBTSKMRKKFPZAIQ-GJZGRUSLSA-N
XLogP1.40
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide with MolForge

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Related Compounds

N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
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N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N'-[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 11917170
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24540990
3-phenyl-N'-[3-(pyrimidin-2-ylamino)propanoyl]-1H-pyrazole-5-carbohydrazide
CID 55791873
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
N'-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24607784
N'-(2,2-diphenylacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 4787905
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464
N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24567891

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 9075646) is N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is BTSKMRKKFPZAIQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-18(10-11-26-20(29)14-8-4-5-9-15(14)21(26)30)24-25-19(28)17-12-16(22-23-17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,22,23)(H,24,27)(H,25,28)/t14-,15-/m0/s1.
What are the key properties of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 409.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 9075646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).