N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide

C17H22ClN3O2 — CID 35766957

IUPACN'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C17H22ClN3O2/c18-13-4-14(19-9-13)16(23)21-20-15(22)8-17-5-10-1-11(6-17)3-12(2-10)7-17/h4,9-12,19H,1-3,5-8H2,(H,20,22)(H,21,23)
InChIKeyDXZAMYFTKPUPQQ-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.04
Rot. Bonds3

About N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide (PubChem CID 35766957) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide
PubChem CID35766957
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C17H22ClN3O2/c18-13-4-14(19-9-13)16(23)21-20-15(22)8-17-5-10-1-11(6-17)3-12(2-10)7-17/h4,9-12,19H,1-3,5-8H2,(H,20,22)(H,21,23)
InChIKeyDXZAMYFTKPUPQQ-UHFFFAOYSA-N
XLogP3.04
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide (CID 35766957) is N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide?
The InChIKey is DXZAMYFTKPUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c18-13-4-14(19-9-13)16(23)21-20-15(22)8-17-5-10-1-11(6-17)3-12(2-10)7-17/h4,9-12,19H,1-3,5-8H2,(H,20,22)(H,21,23).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide has a molecular weight of 335.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-4-chloro-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 35766957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).