(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C20H23N5O3 — CID 95221782

IUPAC(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cc(-c3ccncc3)no1)C2
InChIInChI=1S/C20H23N5O3/c1-3-25-18-5-4-14(10-16(18)19(22-25)20(26)27)24(2)12-15-11-17(23-28-15)13-6-8-21-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyXMJYYBXODIOTAK-CQSZACIVSA-N
MW381.44 g/mol
LogP2.64
Rot. Bonds6

About (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95221782) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95221782
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cc(-c3ccncc3)no1)C2
InChIInChI=1S/C20H23N5O3/c1-3-25-18-5-4-14(10-16(18)19(22-25)20(26)27)24(2)12-15-11-17(23-28-15)13-6-8-21-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyXMJYYBXODIOTAK-CQSZACIVSA-N
XLogP2.64
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95221782) is (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cc(-c3ccncc3)no1)C2.
What is the InChIKey of (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is XMJYYBXODIOTAK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-25-18-5-4-14(10-16(18)19(22-25)20(26)27)24(2)12-15-11-17(23-28-15)13-6-8-21-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,26,27)/t14-/m1/s1.
What are the key properties of (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95221782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).