1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H18F4N4O3S — CID 21366566

IUPAC1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1
InChIInChI=1S/C27H18F4N4O3S/c28-21-13-17-5-1-2-6-18(17)14-22(21)35-23(15-25(34-35)27(29,30)31)26(36)33-19-11-9-16(10-12-19)20-7-3-4-8-24(20)39(32,37)38/h1-15H,(H,33,36)(H2,32,37,38)
InChIKeyAZKRMPPQKSAHAP-UHFFFAOYSA-N
MW554.53 g/mol
LogP5.75
Rot. Bonds5

About 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 21366566) has the molecular formula C27H18F4N4O3S and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID21366566
Molecular FormulaC27H18F4N4O3S
Molecular Weight554.53 g/mol
Exact Mass554.10
IUPAC Name1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1
InChIInChI=1S/C27H18F4N4O3S/c28-21-13-17-5-1-2-6-18(17)14-22(21)35-23(15-25(34-35)27(29,30)31)26(36)33-19-11-9-16(10-12-19)20-7-3-4-8-24(20)39(32,37)38/h1-15H,(H,33,36)(H2,32,37,38)
InChIKeyAZKRMPPQKSAHAP-UHFFFAOYSA-N
XLogP5.75
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
Dpc-602
CID 9915041
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44369271
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038
1-[3-(dihydroxyboranyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11826875

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 21366566) is 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1.
What is the InChIKey of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AZKRMPPQKSAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O3S/c28-21-13-17-5-1-2-6-18(17)14-22(21)35-23(15-25(34-35)27(29,30)31)26(36)33-19-11-9-16(10-12-19)20-7-3-4-8-24(20)39(32,37)38/h1-15H,(H,33,36)(H2,32,37,38).
What are the key properties of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 21366566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).