[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid

C23H22FN3O2 — CID 67409687

IUPAC[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)c1ccccc1
InChIInChI=1S/C23H22FN3O2/c1-16-12-21-17(14-25-27(21)20-10-8-18(24)9-11-20)13-23(16,2)15-26(22(28)29)19-6-4-3-5-7-19/h3-12,14H,13,15H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyLWBIOJLMMFRHBF-HSZRJFAPSA-N
MW391.45 g/mol
LogP5.16
Rot. Bonds4

About [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid

[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid (PubChem CID 67409687) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid.

Molecular Properties

Compound Name[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid
PubChem CID67409687
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)c1ccccc1
InChIInChI=1S/C23H22FN3O2/c1-16-12-21-17(14-25-27(21)20-10-8-18(24)9-11-20)13-23(16,2)15-26(22(28)29)19-6-4-3-5-7-19/h3-12,14H,13,15H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyLWBIOJLMMFRHBF-HSZRJFAPSA-N
XLogP5.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11568951
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11712150
5-(4-Fluorophenyl)-1-phenyl-1H-pyrazole
CID 2768365
1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 156022397
4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
CID 16189194
(5S)-1-(4-fluorophenyl)-1'-phenylspiro[4H-indazole-5,6'-cyclohexene]
CID 155540268
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
US10617680, Example 318
CID 135355558
4-[[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121575
4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
CID 16191737
N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
CID 45248756
3-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-2-ethyl-1-phenyl-1H-pyrazol-2-ium
CID 5916245

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid?
The IUPAC name of [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid (CID 67409687) is [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid.
What is the SMILES notation for [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid?
The canonical SMILES for [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid is CC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)c1ccccc1.
What is the InChIKey of [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid?
The InChIKey is LWBIOJLMMFRHBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-16-12-21-17(14-25-27(21)20-10-8-18(24)9-11-20)13-23(16,2)15-26(22(28)29)19-6-4-3-5-7-19/h3-12,14H,13,15H2,1-2H3,(H,28,29)/t23-/m1/s1.
What are the key properties of [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid?
[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid has a molecular weight of 391.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl-phenylcarbamic acid is sourced from PubChem (CID 67409687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).