3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid

C22H16ClF3N4O3 — CID 151813540

IUPAC3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid
SMILESO=C(Nc1cccc(C2(C(=O)O)NNc3ccccc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N4O3/c23-17-9-8-14(11-16(17)22(24,25)26)28-20(33)27-13-5-3-4-12(10-13)21(19(31)32)15-6-1-2-7-18(15)29-30-21/h1-11,29-30H,(H,31,32)(H2,27,28,33)
InChIKeySBCRREYPVPARRX-UHFFFAOYSA-N
MW476.84 g/mol
LogP5.26
Rot. Bonds4

About 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid

3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid (PubChem CID 151813540) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid
PubChem CID151813540
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid
SMILESO=C(Nc1cccc(C2(C(=O)O)NNc3ccccc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N4O3/c23-17-9-8-14(11-16(17)22(24,25)26)28-20(33)27-13-5-3-4-12(10-13)21(19(31)32)15-6-1-2-7-18(15)29-30-21/h1-11,29-30H,(H,31,32)(H2,27,28,33)
InChIKeySBCRREYPVPARRX-UHFFFAOYSA-N
XLogP5.26
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylcyclopropyl)urea
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CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
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1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid?
The IUPAC name of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid (CID 151813540) is 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid.
What is the SMILES notation for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid?
The canonical SMILES for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid is O=C(Nc1cccc(C2(C(=O)O)NNc3ccccc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid?
The InChIKey is SBCRREYPVPARRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c23-17-9-8-14(11-16(17)22(24,25)26)28-20(33)27-13-5-3-4-12(10-13)21(19(31)32)15-6-1-2-7-18(15)29-30-21/h1-11,29-30H,(H,31,32)(H2,27,28,33).
What are the key properties of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid?
3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid has a molecular weight of 476.84 g/mol, XLogP of 5.26, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-dihydroindazole-3-carboxylic acid is sourced from PubChem (CID 151813540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).