tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate

C16H25N3O3 — CID 126822697

IUPACtert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCc1c(CNC(=O)C2(C(=O)OC(C)(C)C)CCC2)cnn1C
InChIInChI=1S/C16H25N3O3/c1-11-12(10-18-19(11)5)9-17-13(20)16(7-6-8-16)14(21)22-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,20)
InChIKeyRHYMMIMLXQXOFQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate

tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 126822697) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID126822697
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCc1c(CNC(=O)C2(C(=O)OC(C)(C)C)CCC2)cnn1C
InChIInChI=1S/C16H25N3O3/c1-11-12(10-18-19(11)5)9-17-13(20)16(7-6-8-16)14(21)22-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,20)
InChIKeyRHYMMIMLXQXOFQ-UHFFFAOYSA-N
XLogP1.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 106035310
1-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 114140497
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126816544
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethylpiperidine-4-carboxamide
CID 106047304
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
CID 126835673
1-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120550042
tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851551
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-methylidenecyclobutane-1-carboxamide
CID 126840448
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
CID 122134451
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106035269
tert-butyl N-tert-butyl-N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 106037799
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate (CID 126822697) is tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate is Cc1c(CNC(=O)C2(C(=O)OC(C)(C)C)CCC2)cnn1C.
What is the InChIKey of tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is RHYMMIMLXQXOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-12(10-18-19(11)5)9-17-13(20)16(7-6-8-16)14(21)22-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,20).
What are the key properties of tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate?
tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 126822697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).