(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

C17H22ClN4O+ — CID 8545889

IUPAC(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H21ClN4O/c1-12-15(11-21-9-5-6-13(10-21)17(19)23)16(18)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,19,23)/p+1/t13-/m1/s1
InChIKeyIMKWOEFRMXVGEU-CYBMUJFWSA-O
MW333.84 g/mol
LogP1.11
Rot. Bonds4

About (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8545889) has the molecular formula C17H22ClN4O+ and a molecular weight of 333.84 g/mol. Its IUPAC name is (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID8545889
Molecular FormulaC17H22ClN4O+
Molecular Weight333.84 g/mol
Exact Mass333.15
IUPAC Name(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H21ClN4O/c1-12-15(11-21-9-5-6-13(10-21)17(19)23)16(18)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,19,23)/p+1/t13-/m1/s1
InChIKeyIMKWOEFRMXVGEU-CYBMUJFWSA-O
XLogP1.11
TPSA65.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
CID 8971494
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8709741
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
(2S)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide
CID 71881537
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 6938091
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate
CID 78851985
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528977
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903337

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide (CID 8545889) is (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is IMKWOEFRMXVGEU-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H21ClN4O/c1-12-15(11-21-9-5-6-13(10-21)17(19)23)16(18)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,19,23)/p+1/t13-/m1/s1.
What are the key properties of (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).