tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate

C13H20F2N4O3 — CID 151730351

IUPACtert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate
SMILESCn1cc(C(=O)NCCNC(=O)OC(C)(C)C)c(C(F)F)n1
InChIInChI=1S/C13H20F2N4O3/c1-13(2,3)22-12(21)17-6-5-16-11(20)8-7-19(4)18-9(8)10(14)15/h7,10H,5-6H2,1-4H3,(H,16,20)(H,17,21)
InChIKeyRKKVILRHMRSZSS-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 151730351) has the molecular formula C13H20F2N4O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID151730351
Molecular FormulaC13H20F2N4O3
Molecular Weight318.32 g/mol
Exact Mass318.15
IUPAC Nametert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate
SMILESCn1cc(C(=O)NCCNC(=O)OC(C)(C)C)c(C(F)F)n1
InChIInChI=1S/C13H20F2N4O3/c1-13(2,3)22-12(21)17-6-5-16-11(20)8-7-19(4)18-9(8)10(14)15/h7,10H,5-6H2,1-4H3,(H,16,20)(H,17,21)
InChIKeyRKKVILRHMRSZSS-UHFFFAOYSA-N
XLogP1.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474450
1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51090894
N-[3-[methyl(propan-2-yl)amino]propyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 53560643
N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56818095
N-[2-(cyclopropylamino)-2-oxoethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72879541
1-ethyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 177680431
N-(tert-butyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 42352825
5-(1-Ethyl-5-methylpyrazole-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110201430
N-(3-ethoxypropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474152
1,5-dimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19474153
N,N'-ethane-1,2-diylbis(1-ethyl-3-methyl-1H-pyrazole-4-carboxamide)
CID 19576787
1,3-Dimethyl-N-(3-(2-oxopyrrolidin-1-yl)propyl)-1H-pyrazole-4-carboxamide
CID 42352840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate (CID 151730351) is tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate is Cn1cc(C(=O)NCCNC(=O)OC(C)(C)C)c(C(F)F)n1.
What is the InChIKey of tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is RKKVILRHMRSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O3/c1-13(2,3)22-12(21)17-6-5-16-11(20)8-7-19(4)18-9(8)10(14)15/h7,10H,5-6H2,1-4H3,(H,16,20)(H,17,21).
What are the key properties of tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 318.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 151730351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).