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

C21H19N5O4 — CID 11917170

IUPACN'-[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
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O4/c27-16(10-26-20(29)17-12-6-7-13(8-12)18(17)21(26)30)24-25-19(28)15-9-14(22-23-15)11-4-2-1-3-5-11/h1-7,9,12-13,17-18H,8,10H2,(H,22,23)(H,24,27)(H,25,28)/t12-,13+,17-,18+
InChIKeyFNZXXXVEONURAY-WVMBZCLNSA-N
MW405.41 g/mol
LogP0.64
Rot. Bonds4

About 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

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 (PubChem CID 11917170) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID11917170
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN'-[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
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O4/c27-16(10-26-20(29)17-12-6-7-13(8-12)18(17)21(26)30)24-25-19(28)15-9-14(22-23-15)11-4-2-1-3-5-11/h1-7,9,12-13,17-18H,8,10H2,(H,22,23)(H,24,27)(H,25,28)/t12-,13+,17-,18+
InChIKeyFNZXXXVEONURAY-WVMBZCLNSA-N
XLogP0.64
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is FNZXXXVEONURAY-WVMBZCLNSA-N. The full InChI is InChI=1S/C21H19N5O4/c27-16(10-26-20(29)17-12-6-7-13(8-12)18(17)21(26)30)24-25-19(28)15-9-14(22-23-15)11-4-2-1-3-5-11/h1-7,9,12-13,17-18H,8,10H2,(H,22,23)(H,24,27)(H,25,28)/t12-,13+,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 405.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11917170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).