N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide

C19H21F3N6O — CID 142988285

IUPACN-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccc(C2=NN(/C(=N/CCC(F)(F)F)NC#N)CC2N2CCCC2=O)cc1
InChIInChI=1S/C19H21F3N6O/c1-13-4-6-14(7-5-13)17-15(27-10-2-3-16(27)29)11-28(26-17)18(25-12-23)24-9-8-19(20,21)22/h4-7,15H,2-3,8-11H2,1H3,(H,24,25)
InChIKeyYPPMVZSCFJIZLL-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.38
Rot. Bonds4

About N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide

N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988285) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988285
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC NameN-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccc(C2=NN(/C(=N/CCC(F)(F)F)NC#N)CC2N2CCCC2=O)cc1
InChIInChI=1S/C19H21F3N6O/c1-13-4-6-14(7-5-13)17-15(27-10-2-3-16(27)29)11-28(26-17)18(25-12-23)24-9-8-19(20,21)22/h4-7,15H,2-3,8-11H2,1H3,(H,24,25)
InChIKeyYPPMVZSCFJIZLL-UHFFFAOYSA-N
XLogP2.38
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988285) is N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide is Cc1ccc(C2=NN(/C(=N/CCC(F)(F)F)NC#N)CC2N2CCCC2=O)cc1.
What is the InChIKey of N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YPPMVZSCFJIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-13-4-6-14(7-5-13)17-15(27-10-2-3-16(27)29)11-28(26-17)18(25-12-23)24-9-8-19(20,21)22/h4-7,15H,2-3,8-11H2,1H3,(H,24,25).
What are the key properties of N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 406.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).