5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile

C21H19N7S — CID 133409093

IUPAC5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(CCCNc2nnc(-c3ccccc3)s2)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H19N7S/c22-14-17-18(27-28(19(17)23)16-10-5-2-6-11-16)12-7-13-24-21-26-25-20(29-21)15-8-3-1-4-9-15/h1-6,8-11H,7,12-13,23H2,(H,24,26)
InChIKeyBRHIDZCDNLZFNG-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.89
Rot. Bonds7

About 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile

5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile (PubChem CID 133409093) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
PubChem CID133409093
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(CCCNc2nnc(-c3ccccc3)s2)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H19N7S/c22-14-17-18(27-28(19(17)23)16-10-5-2-6-11-16)12-7-13-24-21-26-25-20(29-21)15-8-3-1-4-9-15/h1-6,8-11H,7,12-13,23H2,(H,24,26)
InChIKeyBRHIDZCDNLZFNG-UHFFFAOYSA-N
XLogP3.89
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
CID 138811067
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
CID 110952988
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 55809256
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 112818265
5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
CID 60561472
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523919
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55584740
2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382963

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile (CID 133409093) is 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile is N#Cc1c(CCCNc2nnc(-c3ccccc3)s2)nn(-c2ccccc2)c1N.
What is the InChIKey of 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The InChIKey is BRHIDZCDNLZFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S/c22-14-17-18(27-28(19(17)23)16-10-5-2-6-11-16)12-7-13-24-21-26-25-20(29-21)15-8-3-1-4-9-15/h1-6,8-11H,7,12-13,23H2,(H,24,26).
What are the key properties of 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 133409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).