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

C14H20N6O — CID 122590814

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1
InChIInChI=1S/C14H20N6O/c1-18-7-12(6-16-18)11-2-5-20(8-11)14(21)17-13-3-4-19(9-13)10-15/h6-7,11,13H,2-5,8-9H2,1H3,(H,17,21)/t11?,13-/m1/s1
InChIKeyXANCKNDJDGAWCS-GLGOKHISSA-N
MW288.35 g/mol
LogP0.47
Rot. Bonds2

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 122590814) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID122590814
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1
InChIInChI=1S/C14H20N6O/c1-18-7-12(6-16-18)11-2-5-20(8-11)14(21)17-13-3-4-19(9-13)10-15/h6-7,11,13H,2-5,8-9H2,1H3,(H,17,21)/t11?,13-/m1/s1
InChIKeyXANCKNDJDGAWCS-GLGOKHISSA-N
XLogP0.47
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.47
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

rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl)carbamate
CID 121553681
(2S)-2-N-[3-(1-methylpyrazol-4-yl)propyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 71969908
(2S,3R)-N-cyclopentyl-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97471000
3-(1-methylpyrazol-4-yl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 136513024
(2S)-2-(difluoromethyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 138009943
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742690
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide
CID 111742691
N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743256
N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide
CID 111743257
2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 119143690
(4,4-Difluoropyrrolidin-2-yl)-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 120352506
N-[(4,4-difluorocyclohexyl)methyl]-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 121537010

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 122590814) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is Cn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is XANCKNDJDGAWCS-GLGOKHISSA-N. The full InChI is InChI=1S/C14H20N6O/c1-18-7-12(6-16-18)11-2-5-20(8-11)14(21)17-13-3-4-19(9-13)10-15/h6-7,11,13H,2-5,8-9H2,1H3,(H,17,21)/t11?,13-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 0.47, 2 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]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 122590814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).