(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

C17H21N3O3 — CID 97207894

IUPAC(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
SMILESCN(Cc1n[nH]c2c1CCCC2)[C@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C17H21N3O3/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(17(22)23)11-6-8-12(21)9-7-11/h6-9,16,21H,2-5,10H2,1H3,(H,18,19)(H,22,23)/t16-/m0/s1
InChIKeyICTRNMFLSJBPOD-INIZCTEOSA-N
MW315.37 g/mol
LogP2.25
Rot. Bonds5

About (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid (PubChem CID 97207894) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
PubChem CID97207894
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
SMILESCN(Cc1n[nH]c2c1CCCC2)[C@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C17H21N3O3/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(17(22)23)11-6-8-12(21)9-7-11/h6-9,16,21H,2-5,10H2,1H3,(H,18,19)(H,22,23)/t16-/m0/s1
InChIKeyICTRNMFLSJBPOD-INIZCTEOSA-N
XLogP2.25
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 50967991
3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 126439991
N-methyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 77079827
(2S)-2-amino-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoic acid
CID 102354753
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-hydroxyphenyl)-N-methylbenzamide
CID 119061772
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
(1S,3S,4S)-3-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 154818211
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 154820699
2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide
CID 50959443
(2R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125445973
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
CID 135090165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid (CID 97207894) is (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid is CN(Cc1n[nH]c2c1CCCC2)[C@H](C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid?
The InChIKey is ICTRNMFLSJBPOD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(17(22)23)11-6-8-12(21)9-7-11/h6-9,16,21H,2-5,10H2,1H3,(H,18,19)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid?
(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97207894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).