N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

C23H19FN6O2S — CID 55624707

IUPACN'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN6O2S/c1-13-18(14(2)30-22(27-13)16(11-25)12-26-30)7-10-21(31)28-29-23(32)20-9-8-19(33-20)15-3-5-17(24)6-4-15/h3-6,8-9,12H,7,10H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyTXLWNBNHAMUCKK-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.48
Rot. Bonds5

About N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (PubChem CID 55624707) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
PubChem CID55624707
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC NameN'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN6O2S/c1-13-18(14(2)30-22(27-13)16(11-25)12-26-30)7-10-21(31)28-29-23(32)20-9-8-19(33-20)15-3-5-17(24)6-4-15/h3-6,8-9,12H,7,10H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyTXLWNBNHAMUCKK-UHFFFAOYSA-N
XLogP3.48
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (CID 55624707) is N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NNC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The InChIKey is TXLWNBNHAMUCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-13-18(14(2)30-22(27-13)16(11-25)12-26-30)7-10-21(31)28-29-23(32)20-9-8-19(33-20)15-3-5-17(24)6-4-15/h3-6,8-9,12H,7,10H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide has a molecular weight of 462.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 55624707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).