(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

C21H23N7O2 — CID 130364554

IUPAC(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCOCCn1cc(-c2ccc(-n3cnc(NC(=O)[C@H]4CCN(C#N)C4)c3)cc2)cn1
InChIInChI=1S/C21H23N7O2/c1-30-9-8-28-12-18(10-24-28)16-2-4-19(5-3-16)27-13-20(23-15-27)25-21(29)17-6-7-26(11-17)14-22/h2-5,10,12-13,15,17H,6-9,11H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyLVBMADWAZOKRKW-KRWDZBQOSA-N
MW405.46 g/mol
LogP2.12
Rot. Bonds7

About (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 130364554) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID130364554
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCOCCn1cc(-c2ccc(-n3cnc(NC(=O)[C@H]4CCN(C#N)C4)c3)cc2)cn1
InChIInChI=1S/C21H23N7O2/c1-30-9-8-28-12-18(10-24-28)16-2-4-19(5-3-16)27-13-20(23-15-27)25-21(29)17-6-7-26(11-17)14-22/h2-5,10,12-13,15,17H,6-9,11H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyLVBMADWAZOKRKW-KRWDZBQOSA-N
XLogP2.12
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (CID 130364554) is (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is COCCn1cc(-c2ccc(-n3cnc(NC(=O)[C@H]4CCN(C#N)C4)c3)cc2)cn1.
What is the InChIKey of (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is LVBMADWAZOKRKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-30-9-8-28-12-18(10-24-28)16-2-4-19(5-3-16)27-13-20(23-15-27)25-21(29)17-6-7-26(11-17)14-22/h2-5,10,12-13,15,17H,6-9,11H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130364554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).