N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H21FN4O — CID 20915561

IUPACN-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H21FN4O/c1-17-21(23(29)26(2)16-18-8-4-3-5-9-18)22(27-14-6-7-15-27)28(25-17)20-12-10-19(24)11-13-20/h3-15H,16H2,1-2H3
InChIKeyKPLRQNNABIJPHI-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.38
Rot. Bonds5

About N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915561) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915561
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC NameN-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H21FN4O/c1-17-21(23(29)26(2)16-18-8-4-3-5-9-18)22(27-14-6-7-15-27)28(25-17)20-12-10-19(24)11-13-20/h3-15H,16H2,1-2H3
InChIKeyKPLRQNNABIJPHI-UHFFFAOYSA-N
XLogP4.38
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915561) is N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is KPLRQNNABIJPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-17-21(23(29)26(2)16-18-8-4-3-5-9-18)22(27-14-6-7-15-27)28(25-17)20-12-10-19(24)11-13-20/h3-15H,16H2,1-2H3.
What are the key properties of N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).