N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide

C22H22N6OS — CID 167261627

IUPACN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2ccncc2Sc2ccccc2)n[nH]1
InChIInChI=1S/C22H22N6OS/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-8-9-24-11-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1
InChIKeyIGUYCSVODPJHRF-ZGDBYOLNSA-N
MW418.53 g/mol
LogP3.54
Rot. Bonds5

About N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide (PubChem CID 167261627) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
PubChem CID167261627
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2ccncc2Sc2ccccc2)n[nH]1
InChIInChI=1S/C22H22N6OS/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-8-9-24-11-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1
InChIKeyIGUYCSVODPJHRF-ZGDBYOLNSA-N
XLogP3.54
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide (CID 167261627) is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide is CC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2ccncc2Sc2ccccc2)n[nH]1.
What is the InChIKey of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IGUYCSVODPJHRF-ZGDBYOLNSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-8-9-24-11-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1.
What are the key properties of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide?
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 167261627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).