N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide

C17H20N6O — CID 122590869

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide
SMILESCCn1cc(-c2cnc(C(=O)N[C@@H]3CCN(C#N)C3)cc2C)cn1
InChIInChI=1S/C17H20N6O/c1-3-23-9-13(7-20-23)15-8-19-16(6-12(15)2)17(24)21-14-4-5-22(10-14)11-18/h6-9,14H,3-5,10H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyZBRSEYITNRTCDH-CQSZACIVSA-N
MW324.39 g/mol
LogP1.56
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide (PubChem CID 122590869) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide
PubChem CID122590869
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide
SMILESCCn1cc(-c2cnc(C(=O)N[C@@H]3CCN(C#N)C3)cc2C)cn1
InChIInChI=1S/C17H20N6O/c1-3-23-9-13(7-20-23)15-8-19-16(6-12(15)2)17(24)21-14-4-5-22(10-14)11-18/h6-9,14H,3-5,10H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyZBRSEYITNRTCDH-CQSZACIVSA-N
XLogP1.56
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
US10022354, Example 5
CID 121279569
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 47
CID 121279428
US10022354, Example 71
CID 121279677

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide (CID 122590869) is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide is CCn1cc(-c2cnc(C(=O)N[C@@H]3CCN(C#N)C3)cc2C)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide?
The InChIKey is ZBRSEYITNRTCDH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N6O/c1-3-23-9-13(7-20-23)15-8-19-16(6-12(15)2)17(24)21-14-4-5-22(10-14)11-18/h6-9,14H,3-5,10H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-ethylpyrazol-4-yl)-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 122590869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).