1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid

C20H27N3O4 — CID 154803110

IUPAC1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)(CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-20(2,27-16-6-4-3-5-7-16)13-21-17-8-14(9-18(17)24)11-23-12-15(10-22-23)19(25)26/h3-7,10,12,14,17-18,21,24H,8-9,11,13H2,1-2H3,(H,25,26)/t14?,17-,18-/m1/s1
InChIKeyHPTYWRNBTHZEOD-KNHHTTPFSA-N
MW373.45 g/mol
LogP2.17
Rot. Bonds8

About 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid

1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 154803110) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
PubChem CID154803110
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)(CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-20(2,27-16-6-4-3-5-7-16)13-21-17-8-14(9-18(17)24)11-23-12-15(10-22-23)19(25)26/h3-7,10,12,14,17-18,21,24H,8-9,11,13H2,1-2H3,(H,25,26)/t14?,17-,18-/m1/s1
InChIKeyHPTYWRNBTHZEOD-KNHHTTPFSA-N
XLogP2.17
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid (CID 154803110) is 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid is CC(C)(CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O)Oc1ccccc1.
What is the InChIKey of 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is HPTYWRNBTHZEOD-KNHHTTPFSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,27-16-6-4-3-5-7-16)13-21-17-8-14(9-18(17)24)11-23-12-15(10-22-23)19(25)26/h3-7,10,12,14,17-18,21,24H,8-9,11,13H2,1-2H3,(H,25,26)/t14?,17-,18-/m1/s1.
What are the key properties of 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154803110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).