4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide

C19H29N5O5 — CID 99908932

IUPAC4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
SMILESO=C(NC1CCN([C@@H]2CCCCO2)CC1)c1nn([C@H]2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N5O5/c25-19(20-14-7-9-22(10-8-14)16-5-1-3-11-28-16)18-15(24(26)27)13-23(21-18)17-6-2-4-12-29-17/h13-14,16-17H,1-12H2,(H,20,25)/t16-,17+/m0/s1
InChIKeyLLRJFJVCOKOAAP-DLBZAZTESA-N
MW407.47 g/mol
LogP2.21
Rot. Bonds5

About 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide

4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide (PubChem CID 99908932) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
PubChem CID99908932
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
SMILESO=C(NC1CCN([C@@H]2CCCCO2)CC1)c1nn([C@H]2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N5O5/c25-19(20-14-7-9-22(10-8-14)16-5-1-3-11-28-16)18-15(24(26)27)13-23(21-18)17-6-2-4-12-29-17/h13-14,16-17H,1-12H2,(H,20,25)/t16-,17+/m0/s1
InChIKeyLLRJFJVCOKOAAP-DLBZAZTESA-N
XLogP2.21
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-1-[(2S)-oxan-2-yl]-N-[1-[(2R)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
CID 99908933
3-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol
CID 176862157
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893
1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid
CID 114227988
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide (CID 99908932) is 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide is O=C(NC1CCN([C@@H]2CCCCO2)CC1)c1nn([C@H]2CCCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide?
The InChIKey is LLRJFJVCOKOAAP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N5O5/c25-19(20-14-7-9-22(10-8-14)16-5-1-3-11-28-16)18-15(24(26)27)13-23(21-18)17-6-2-4-12-29-17/h13-14,16-17H,1-12H2,(H,20,25)/t16-,17+/m0/s1.
What are the key properties of 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide?
4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 99908932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).