(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid

C16H13ClN2O2 — CID 71188458

IUPAC(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-16-13-8-11(6-7-14(13)18-19-16)12(9-15(20)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyZRJCFEVXGBKWPV-LBPRGKRZSA-N
MW300.75 g/mol
LogP3.82
Rot. Bonds4

About (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid

(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid (PubChem CID 71188458) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid
PubChem CID71188458
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-16-13-8-11(6-7-14(13)18-19-16)12(9-15(20)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyZRJCFEVXGBKWPV-LBPRGKRZSA-N
XLogP3.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-chloro-5-propan-2-yl-2H-indazole
CID 89476289
ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
CID 67356432
3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid
CID 117384704
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
5-bromo-3-chloro-2H-indazole;3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;(3R)-3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;(3S)-3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;ethyl (Z)-3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate;methylamino 3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (3R)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (Z)-3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
CID 159454141
1-(3-chloro-2H-indazol-5-yl)ethanone
CID 69031597
3-(2,3-dihydro-1H-indol-5-yl)-3-phenylpropanoic acid
CID 23003978
3-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanoic acid
CID 82049898
3-chloro-3-phenylpropanoic acid
CID 22742526
3-chloro-5-(difluoromethoxy)-2H-indazole
CID 76846077
3-phenyl-3-(2H-tetrazol-5-yl)propanoic acid
CID 82127283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid (CID 71188458) is (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid is O=C(O)C[C@@H](c1ccccc1)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid?
The InChIKey is ZRJCFEVXGBKWPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-16-13-8-11(6-7-14(13)18-19-16)12(9-15(20)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid?
(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid has a molecular weight of 300.75 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 71188458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).