1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide

C16H27N3O — CID 100792804

IUPAC1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide
SMILESCC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)NN
InChIInChI=1S/C16H27N3O/c1-3-12(2)19-14(9-10-15(19)16(20)18-17)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11,17H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyDVPMMZFJBCIVGX-GFCCVEGCSA-N
MW277.41 g/mol
LogP3.19
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide

1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide (PubChem CID 100792804) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide
PubChem CID100792804
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide
SMILESCC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)NN
InChIInChI=1S/C16H27N3O/c1-3-12(2)19-14(9-10-15(19)16(20)18-17)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11,17H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyDVPMMZFJBCIVGX-GFCCVEGCSA-N
XLogP3.19
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide (CID 100792804) is 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide is CC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)NN.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide?
The InChIKey is DVPMMZFJBCIVGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-12(2)19-14(9-10-15(19)16(20)18-17)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11,17H2,1-2H3,(H,18,20)/t12-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide?
1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide has a molecular weight of 277.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 100792804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).