(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

C14H22ClN3O5 — CID 166599010

IUPAC(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@H](O)[C@H](C(=O)O)C1.O=CO
InChIInChI=1S/C13H20ClN3O3.CH2O2/c1-3-10-8(12(14)16(2)15-10)6-17-5-4-11(18)9(7-17)13(19)20;2-1-3/h9,11,18H,3-7H2,1-2H3,(H,19,20);1H,(H,2,3)/t9-,11+;/m1./s1
InChIKeyMMZRLHHSUFHPSB-XQKZEKTMSA-N
MW347.80 g/mol
LogP0.60
Rot. Bonds4

About (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (PubChem CID 166599010) has the molecular formula C14H22ClN3O5 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
PubChem CID166599010
Molecular FormulaC14H22ClN3O5
Molecular Weight347.80 g/mol
Exact Mass347.12
IUPAC Name(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@H](O)[C@H](C(=O)O)C1.O=CO
InChIInChI=1S/C13H20ClN3O3.CH2O2/c1-3-10-8(12(14)16(2)15-10)6-17-5-4-11(18)9(7-17)13(19)20;2-1-3/h9,11,18H,3-7H2,1-2H3,(H,19,20);1H,(H,2,3)/t9-,11+;/m1./s1
InChIKeyMMZRLHHSUFHPSB-XQKZEKTMSA-N
XLogP0.60
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid with MolForge

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Related Compounds

(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 133125735
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154756985
(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56752186
N-[[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutanecarboxamide
CID 56752519
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72905495
5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56720275
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
2-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl]pyridine
CID 91836527
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72887646
4-[(3R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706500
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
[1-[[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopropyl]methanol
CID 111579370

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (CID 166599010) is (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is CCc1nn(C)c(Cl)c1CN1CC[C@H](O)[C@H](C(=O)O)C1.O=CO.
What is the InChIKey of (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The InChIKey is MMZRLHHSUFHPSB-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H20ClN3O3.CH2O2/c1-3-10-8(12(14)16(2)15-10)6-17-5-4-11(18)9(7-17)13(19)20;2-1-3/h9,11,18H,3-7H2,1-2H3,(H,19,20);1H,(H,2,3)/t9-,11+;/m1./s1.
What are the key properties of (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid has a molecular weight of 347.80 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 166599010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).