Anilinopyrazole deriv. 1n

C23H18F4N6O3S — CID 6539622

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea
SMILESC1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)C3=CC(=NN3)NC4=CC=C(C=C4)S(=O)(=O)N
InChIInChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34)
InChIKeyRSDHVIKBVVEOQN-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.90
Rot. Bonds6

About Anilinopyrazole deriv. 1n

Anilinopyrazole deriv. 1n (PubChem CID 6539622) has the molecular formula C23H18F4N6O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea.

Molecular Properties

Compound NameAnilinopyrazole deriv. 1n
PubChem CID6539622
Molecular FormulaC23H18F4N6O3S
Molecular Weight534.50 g/mol
Exact Mass534.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea
SMILESC1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)C3=CC(=NN3)NC4=CC=C(C=C4)S(=O)(=O)N
InChIInChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34)
InChIKeyRSDHVIKBVVEOQN-UHFFFAOYSA-N
XLogP3.90
TPSA150.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity881

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of Anilinopyrazole deriv. 1n?
The IUPAC name of Anilinopyrazole deriv. 1n (CID 6539622) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea.
What is the SMILES notation for Anilinopyrazole deriv. 1n?
The canonical SMILES for Anilinopyrazole deriv. 1n is C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)C3=CC(=NN3)NC4=CC=C(C=C4)S(=O)(=O)N.
What is the InChIKey of Anilinopyrazole deriv. 1n?
The InChIKey is RSDHVIKBVVEOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34).
What are the key properties of Anilinopyrazole deriv. 1n?
Anilinopyrazole deriv. 1n has a molecular weight of 534.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Anilinopyrazole deriv. 1n is sourced from PubChem (CID 6539622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).