(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H21ClN4O3 — CID 120636546

IUPAC(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2[nH]ncc2-c2ccc3c(c2)OCO3)CCN1.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-10-6-12(4-5-18-10)17(22)20-16-13(8-19-21-16)11-2-3-14-15(7-11)24-9-23-14;/h2-3,7-8,10,12,18H,4-6,9H2,1H3,(H2,19,20,21,22);1H/t10-,12-;/m0./s1
InChIKeyWKLXAQRBGQSBLE-JGAZGGJJSA-N
MW364.83 g/mol
LogP2.55
Rot. Bonds3

About (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120636546) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120636546
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2[nH]ncc2-c2ccc3c(c2)OCO3)CCN1.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-10-6-12(4-5-18-10)17(22)20-16-13(8-19-21-16)11-2-3-14-15(7-11)24-9-23-14;/h2-3,7-8,10,12,18H,4-6,9H2,1H3,(H2,19,20,21,22);1H/t10-,12-;/m0./s1
InChIKeyWKLXAQRBGQSBLE-JGAZGGJJSA-N
XLogP2.55
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide
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CID 119806598
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-methylfuran-2-carboxamide
CID 75422884
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-fluoropyridine-3-carboxamide
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N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-benzofuran-3-carboxamide
CID 71870516
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 106739536
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
2-methyl-N-(1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 106739982
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624260

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120636546) is (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2[nH]ncc2-c2ccc3c(c2)OCO3)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is WKLXAQRBGQSBLE-JGAZGGJJSA-N. The full InChI is InChI=1S/C17H20N4O3.ClH/c1-10-6-12(4-5-18-10)17(22)20-16-13(8-19-21-16)11-2-3-14-15(7-11)24-9-23-14;/h2-3,7-8,10,12,18H,4-6,9H2,1H3,(H2,19,20,21,22);1H/t10-,12-;/m0./s1.
What are the key properties of (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120636546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).