methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate

C18H29N3O3 — CID 51085909

IUPACmethyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)21-15(13-9-10-13)12-14(20-21)17(23)19-11-7-5-6-8-16(22)24-4/h12-13H,5-11H2,1-4H3,(H,19,23)
InChIKeyVZUIISIACSXOLI-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.98
Rot. Bonds8

About methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate

methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate (PubChem CID 51085909) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate
PubChem CID51085909
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)21-15(13-9-10-13)12-14(20-21)17(23)19-11-7-5-6-8-16(22)24-4/h12-13H,5-11H2,1-4H3,(H,19,23)
InChIKeyVZUIISIACSXOLI-UHFFFAOYSA-N
XLogP2.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-cyclopropyl-N-[2-(ethylamino)ethyl]pyrazole-3-carboxamide
CID 119504913
N-(3-aminobutyl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 119495118
methyl 6-[(1,5-dimethylpyrazole-3-carbonyl)amino]hexanoate
CID 113225419
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide
CID 119455407
1-tert-butyl-5-cyclopropyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]pyrazole-3-carboxamide
CID 120889149
methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 52639900
N-[2-(2-aminoethylcarbamoyl)phenyl]-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 120603995
2-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-2-cyclopropylacetic acid
CID 119214078
1-tert-butyl-5-cyclopropyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 55848445
1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide
CID 110022431
(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
CID 94583065
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate (CID 51085909) is methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1.
What is the InChIKey of methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate?
The InChIKey is VZUIISIACSXOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2,3)21-15(13-9-10-13)12-14(20-21)17(23)19-11-7-5-6-8-16(22)24-4/h12-13H,5-11H2,1-4H3,(H,19,23).
What are the key properties of methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate?
methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate has a molecular weight of 335.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 51085909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).