N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide

C16H21N5O — CID 162677877

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide
SMILESN#CN1CCC(CNC(=O)C2CC(c3ccccc3)NN2)C1
InChIInChI=1S/C16H21N5O/c17-11-21-7-6-12(10-21)9-18-16(22)15-8-14(19-20-15)13-4-2-1-3-5-13/h1-5,12,14-15,19-20H,6-10H2,(H,18,22)
InChIKeyQBTBHRAKFDERFK-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.51
Rot. Bonds4

About N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide

N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide (PubChem CID 162677877) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide
PubChem CID162677877
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide
SMILESN#CN1CCC(CNC(=O)C2CC(c3ccccc3)NN2)C1
InChIInChI=1S/C16H21N5O/c17-11-21-7-6-12(10-21)9-18-16(22)15-8-14(19-20-15)13-4-2-1-3-5-13/h1-5,12,14-15,19-20H,6-10H2,(H,18,22)
InChIKeyQBTBHRAKFDERFK-UHFFFAOYSA-N
XLogP0.51
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide (CID 162677877) is N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide is N#CN1CCC(CNC(=O)C2CC(c3ccccc3)NN2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide?
The InChIKey is QBTBHRAKFDERFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c17-11-21-7-6-12(10-21)9-18-16(22)15-8-14(19-20-15)13-4-2-1-3-5-13/h1-5,12,14-15,19-20H,6-10H2,(H,18,22).
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 162677877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).