N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide

C16H27N5O4 — CID 95974022

IUPACN-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide
SMILESCCCC[C@@H](COC)NC(=O)C(=O)Nc1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C16H27N5O4/c1-5-6-7-12(11-25-4)18-15(23)16(24)19-13-8-17-21(9-13)10-14(22)20(2)3/h8-9,12H,5-7,10-11H2,1-4H3,(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyQBMKRYHTVALQAE-LBPRGKRZSA-N
MW353.42 g/mol
LogP0.23
Rot. Bonds9

About N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide

N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide (PubChem CID 95974022) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide
PubChem CID95974022
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC NameN-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide
SMILESCCCC[C@@H](COC)NC(=O)C(=O)Nc1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C16H27N5O4/c1-5-6-7-12(11-25-4)18-15(23)16(24)19-13-8-17-21(9-13)10-14(22)20(2)3/h8-9,12H,5-7,10-11H2,1-4H3,(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyQBMKRYHTVALQAE-LBPRGKRZSA-N
XLogP0.23
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide?
The IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide (CID 95974022) is N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide?
The canonical SMILES for N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide is CCCC[C@@H](COC)NC(=O)C(=O)Nc1cnn(CC(=O)N(C)C)c1.
What is the InChIKey of N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide?
The InChIKey is QBMKRYHTVALQAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-5-6-7-12(11-25-4)18-15(23)16(24)19-13-8-17-21(9-13)10-14(22)20(2)3/h8-9,12H,5-7,10-11H2,1-4H3,(H,18,23)(H,19,24)/t12-/m0/s1.
What are the key properties of N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide?
N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide has a molecular weight of 353.42 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-N'-[(2S)-1-methoxyhexan-2-yl]oxamide is sourced from PubChem (CID 95974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).