N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide

C16H17N5O — CID 122590787

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2)cn1
InChIInChI=1S/C16H17N5O/c1-20-9-14(8-18-20)12-2-4-13(5-3-12)16(22)19-15-6-7-21(10-15)11-17/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyMZHLSXSHPGQFES-OAHLLOKOSA-N
MW295.35 g/mol
LogP1.37
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590787) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590787
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2)cn1
InChIInChI=1S/C16H17N5O/c1-20-9-14(8-18-20)12-2-4-13(5-3-12)16(22)19-15-6-7-21(10-15)11-17/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyMZHLSXSHPGQFES-OAHLLOKOSA-N
XLogP1.37
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide (CID 122590787) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is MZHLSXSHPGQFES-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17N5O/c1-20-9-14(8-18-20)12-2-4-13(5-3-12)16(22)19-15-6-7-21(10-15)11-17/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 295.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).