4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide

C23H24F2N6O2 — CID 59733451

IUPAC4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C23H24F2N6O2/c1-30-9-11-31(12-10-30)16-7-5-15(6-8-16)13-26-23(33)21-19(14-27-29-21)28-22(32)20-17(24)3-2-4-18(20)25/h2-8,14H,9-13H2,1H3,(H,26,33)(H,27,29)(H,28,32)
InChIKeyCJYRYTFXYQSRKX-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.62
Rot. Bonds6

About 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide

4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 59733451) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID59733451
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C23H24F2N6O2/c1-30-9-11-31(12-10-30)16-7-5-15(6-8-16)13-26-23(33)21-19(14-27-29-21)28-22(32)20-17(24)3-2-4-18(20)25/h2-8,14H,9-13H2,1H3,(H,26,33)(H,27,29)(H,28,32)
InChIKeyCJYRYTFXYQSRKX-UHFFFAOYSA-N
XLogP2.62
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide
CID 59733429
N,4-diphenyl-1H-pyrazole-5-carboxamide;N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 69045893
4-[(2,6-difluorobenzoyl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59733467
4-[(2,6-difluorobenzoyl)amino]-N-(2-propylpentyl)-1H-pyrazole-5-carboxamide
CID 70304735
2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
4-[(2,6-difluorobenzoyl)amino]-N-(piperidin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 59733368
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 59733474
2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide
CID 58094701
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
5-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 58833091
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230247

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 59733451) is 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide is CN1CCN(c2ccc(CNC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)cc2)CC1.
What is the InChIKey of 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CJYRYTFXYQSRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-30-9-11-31(12-10-30)16-7-5-15(6-8-16)13-26-23(33)21-19(14-27-29-21)28-22(32)20-17(24)3-2-4-18(20)25/h2-8,14H,9-13H2,1H3,(H,26,33)(H,27,29)(H,28,32).
What are the key properties of 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59733451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).