1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C21H25FN6O — CID 20915331

IUPAC1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1
InChIInChI=1S/C21H25FN6O/c1-25-12-14-26(15-13-25)11-8-23-20(29)19-16-24-28(18-6-4-17(22)5-7-18)21(19)27-9-2-3-10-27/h2-7,9-10,16H,8,11-15H2,1H3,(H,23,29)
InChIKeyVPKOYRSDFVRCNG-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.78
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915331) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915331
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1
InChIInChI=1S/C21H25FN6O/c1-25-12-14-26(15-13-25)11-8-23-20(29)19-16-24-28(18-6-4-17(22)5-7-18)21(19)27-9-2-3-10-27/h2-7,9-10,16H,8,11-15H2,1H3,(H,23,29)
InChIKeyVPKOYRSDFVRCNG-UHFFFAOYSA-N
XLogP1.78
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915312
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
1-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915361
1-(4-fluorophenyl)-N-(3-phenylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915284
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 86923114
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915321
1-(4-fluorophenyl)-5-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119446091
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
1-(4-chlorophenyl)-N-(2-methoxyethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 30436764
N-[2-(dipropylamino)ethyl]-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914995
N-[2-(dimethylamino)ethyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892553

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915331) is 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CN1CCN(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is VPKOYRSDFVRCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-25-12-14-26(15-13-25)11-8-23-20(29)19-16-24-28(18-6-4-17(22)5-7-18)21(19)27-9-2-3-10-27/h2-7,9-10,16H,8,11-15H2,1H3,(H,23,29).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).