N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide

C18H20N6O — CID 122590732

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1
InChIInChI=1S/C18H20N6O/c19-13-22-8-6-15(12-22)20-18(25)23-10-14(11-23)17-7-9-24(21-17)16-4-2-1-3-5-16/h1-5,7,9,14-15H,6,8,10-12H2,(H,20,25)/t15-/m1/s1
InChIKeyKTSLAFXDDRUFSA-OAHLLOKOSA-N
MW336.40 g/mol
LogP1.54
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide (PubChem CID 122590732) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide
PubChem CID122590732
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1
InChIInChI=1S/C18H20N6O/c19-13-22-8-6-15(12-22)20-18(25)23-10-14(11-23)17-7-9-24(21-17)16-4-2-1-3-5-16/h1-5,7,9,14-15H,6,8,10-12H2,(H,20,25)/t15-/m1/s1
InChIKeyKTSLAFXDDRUFSA-OAHLLOKOSA-N
XLogP1.54
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.54
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]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide (CID 122590732) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide?
The InChIKey is KTSLAFXDDRUFSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N6O/c19-13-22-8-6-15(12-22)20-18(25)23-10-14(11-23)17-7-9-24(21-17)16-4-2-1-3-5-16/h1-5,7,9,14-15H,6,8,10-12H2,(H,20,25)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 1.54, 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]-3-(1-phenylpyrazol-3-yl)azetidine-1-carboxamide is sourced from PubChem (CID 122590732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).