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

C18H22N4O5 — CID 166286280

IUPAC1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1ccn(CC(=O)N[C@@H]2CC(Cn3cc(C(=O)O)cn3)C[C@H]2O)c(=O)c1
InChIInChI=1S/C18H22N4O5/c1-11-2-3-21(17(25)4-11)10-16(24)20-14-5-12(6-15(14)23)8-22-9-13(7-19-22)18(26)27/h2-4,7,9,12,14-15,23H,5-6,8,10H2,1H3,(H,20,24)(H,26,27)/t12?,14-,15-/m1/s1
InChIKeyDKFHXYWKULWCIO-JENMUQSASA-N
MW374.40 g/mol
LogP0.01
Rot. Bonds6

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

1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 166286280) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
PubChem CID166286280
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1ccn(CC(=O)N[C@@H]2CC(Cn3cc(C(=O)O)cn3)C[C@H]2O)c(=O)c1
InChIInChI=1S/C18H22N4O5/c1-11-2-3-21(17(25)4-11)10-16(24)20-14-5-12(6-15(14)23)8-22-9-13(7-19-22)18(26)27/h2-4,7,9,12,14-15,23H,5-6,8,10H2,1H3,(H,20,24)(H,26,27)/t12?,14-,15-/m1/s1
InChIKeyDKFHXYWKULWCIO-JENMUQSASA-N
XLogP0.01
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid (CID 166286280) is 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid is Cc1ccn(CC(=O)N[C@@H]2CC(Cn3cc(C(=O)O)cn3)C[C@H]2O)c(=O)c1.
What is the InChIKey of 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is DKFHXYWKULWCIO-JENMUQSASA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11-2-3-21(17(25)4-11)10-16(24)20-14-5-12(6-15(14)23)8-22-9-13(7-19-22)18(26)27/h2-4,7,9,12,14-15,23H,5-6,8,10H2,1H3,(H,20,24)(H,26,27)/t12?,14-,15-/m1/s1.
What are the key properties of 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid?
1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166286280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).