N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide

C16H17N5O — CID 129247113

IUPACN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H17N5O/c17-12-20-8-6-13(11-20)10-18-16(22)15-7-9-21(19-15)14-4-2-1-3-5-14/h1-5,7,9,13H,6,8,10-11H2,(H,18,22)/t13-/m1/s1
InChIKeyXTUZBRUXFUDTMK-CYBMUJFWSA-N
MW295.35 g/mol
LogP1.41
Rot. Bonds4

About N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide

N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 129247113) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID129247113
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H17N5O/c17-12-20-8-6-13(11-20)10-18-16(22)15-7-9-21(19-15)14-4-2-1-3-5-14/h1-5,7,9,13H,6,8,10-11H2,(H,18,22)/t13-/m1/s1
InChIKeyXTUZBRUXFUDTMK-CYBMUJFWSA-N
XLogP1.41
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.41
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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Related Compounds

N-(4-acetamidophenyl)-2-methylpyrazole-3-carboxamide
CID 747516
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
N-{4-[acetyl(methyl)amino]phenyl}-1-ethyl-1H-pyrazole-3-carboxamide
CID 3238912
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20919622
2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 24791246
N-[2-(dimethylamino)ethyl]-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 56789515
5-tert-butyl-1-pentyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 162668719
4-amino-N-ethyl-2-methyl-N-phenylpyrazole-3-carboxamide
CID 3112957
N-butyl-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 16193355
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 34244817
1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide
CID 118714385
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methyl-1-phenylpyrazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 71288501

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide (CID 129247113) is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide is N#CN1CC[C@H](CNC(=O)c2ccn(-c3ccccc3)n2)C1.
What is the InChIKey of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is XTUZBRUXFUDTMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5O/c17-12-20-8-6-13(11-20)10-18-16(22)15-7-9-21(19-15)14-4-2-1-3-5-14/h1-5,7,9,13H,6,8,10-11H2,(H,18,22)/t13-/m1/s1.
What are the key properties of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide?
N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 1.41, 4 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]methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 129247113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).