N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C19H33N5O2 — CID 118766889

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25)
InChIKeyMLNDGFMRYCUFDR-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.44
Rot. Bonds3

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 118766889) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID118766889
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25)
InChIKeyMLNDGFMRYCUFDR-UHFFFAOYSA-N
XLogP2.44
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-4-(tetrahydro-2H-pyran-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 54582482
N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 72941144
(3S)-N-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-hydroxy-2,2-dimethylpyrrolidine-1-carboxamide
CID 164640824
N-[5-tert-butyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87087467
N-[3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 87439733
1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea
CID 167911913
1-[2-(Cyclopropylmethoxy)ethyl]-3-(3-ethyl-1-methylpyrazol-5-yl)-1-methylurea
CID 71856082
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71867150
N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 118762304
Ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate
CID 59190709
N-(3-tert-butyl-1-methylpyrazol-5-yl)-1,4-diazepane-1-carboxamide
CID 59535464
1-(5-Tert-butyl-1-methylpyrazol-3-yl)-5-hydroxy-4-methylimidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 118766889) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is MLNDGFMRYCUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 118766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).