N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C17H26N6O2 — CID 72941144

IUPACN-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCCc1c(C)nn(C)c1NC(=O)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C17H26N6O2/c1-4-15-13(2)20-21(3)16(15)19-17(24)22-8-6-10-25-14(11-22)12-23-9-5-7-18-23/h5,7,9,14H,4,6,8,10-12H2,1-3H3,(H,19,24)
InChIKeyARPHSUDURDLOPC-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.81
Rot. Bonds4

About N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 72941144) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID72941144
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC NameN-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCCc1c(C)nn(C)c1NC(=O)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C17H26N6O2/c1-4-15-13(2)20-21(3)16(15)19-17(24)22-8-6-10-25-14(11-22)12-23-9-5-7-18-23/h5,7,9,14H,4,6,8,10-12H2,1-3H3,(H,19,24)
InChIKeyARPHSUDURDLOPC-UHFFFAOYSA-N
XLogP1.81
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 99709353
N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 118766889
1-[1-(2-Methoxyethyl)pyrazol-3-yl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 71992413
1-[1-(2-Methoxyethyl)pyrazol-3-yl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71992414
1-[1-(3-Methoxypropyl)pyrazol-3-yl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 72130496
1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95773534
1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95773535
1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97579351
1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97579352
1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 97579353
1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 97579354
1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 99709352

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 72941144) is N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide is CCc1c(C)nn(C)c1NC(=O)N1CCCOC(Cn2cccn2)C1.
What is the InChIKey of N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is ARPHSUDURDLOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-4-15-13(2)20-21(3)16(15)19-17(24)22-8-6-10-25-14(11-22)12-23-9-5-7-18-23/h5,7,9,14H,4,6,8,10-12H2,1-3H3,(H,19,24).
What are the key properties of N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72941144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).