[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate

C11H15BrN4O3 — CID 2727169

IUPAC[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1nn(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C11H15BrN4O3/c1-11(2,3)9(17)16-6-7(12)8(15-16)5-14-19-10(18)13-4/h5-6H,1-4H3,(H,13,18)
InChIKeyNMSRFNSHCMSSLQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.02
Rot. Bonds2

About [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate

[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate (PubChem CID 2727169) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate
PubChem CID2727169
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1nn(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C11H15BrN4O3/c1-11(2,3)9(17)16-6-7(12)8(15-16)5-14-19-10(18)13-4/h5-6H,1-4H3,(H,13,18)
InChIKeyNMSRFNSHCMSSLQ-UHFFFAOYSA-N
XLogP2.02
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-{4-bromo-3-[({[(methylamino)carbonyl]oxy}imino)methyl]-1H-pyrazol-1-yl}-2,2-dimethylpropan-1-one
CID 5807339
[(E)-(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 5807338
[(Z)-(4-bromo-1-methylpyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 6065683
[(E)-(4-bromo-1-methylpyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 9566303
(2S)-2-(4-bromo-3-methylpyrazol-1-yl)-N-propan-2-ylpropanamide
CID 40441239
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 19329893
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19329894
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-fluoro-2-methylpropanamide
CID 131114986
4-bromo-3-[(E)-ethoxyiminomethyl]-N-methylpyrazole-1-carboxamide
CID 9566301
tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate
CID 53216939
tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-3-yl)methyl)carbamate
CID 130876993
4-bromo-3-(ethoxyiminomethyl)-N-methylpyrazole-1-carboxamide
CID 2727115

Frequently Asked Questions

What is the IUPAC name of [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate?
The IUPAC name of [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate (CID 2727169) is [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate.
What is the SMILES notation for [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate?
The canonical SMILES for [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate is CNC(=O)ON=Cc1nn(C(=O)C(C)(C)C)cc1Br.
What is the InChIKey of [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate?
The InChIKey is NMSRFNSHCMSSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-11(2,3)9(17)16-6-7(12)8(15-16)5-14-19-10(18)13-4/h5-6H,1-4H3,(H,13,18).
What are the key properties of [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate?
[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate has a molecular weight of 331.17 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate is sourced from PubChem (CID 2727169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).