N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide

C11H17Br2N3O — CID 102811344

IUPACN-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC(C)(CBr)CBr
InChIInChI=1S/C11H17Br2N3O/c1-4-9-8(5-16(3)15-9)10(17)14-11(2,6-12)7-13/h5H,4,6-7H2,1-3H3,(H,14,17)
InChIKeySBSOAIUGBCNLMS-UHFFFAOYSA-N
MW367.09 g/mol
LogP2.26
Rot. Bonds5

About N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811344) has the molecular formula C11H17Br2N3O and a molecular weight of 367.09 g/mol. Its IUPAC name is N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811344
Molecular FormulaC11H17Br2N3O
Molecular Weight367.09 g/mol
Exact Mass364.97
IUPAC NameN-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC(C)(CBr)CBr
InChIInChI=1S/C11H17Br2N3O/c1-4-9-8(5-16(3)15-9)10(17)14-11(2,6-12)7-13/h5H,4,6-7H2,1-3H3,(H,14,17)
InChIKeySBSOAIUGBCNLMS-UHFFFAOYSA-N
XLogP2.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.09
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 102810224
N-(3-cyanopentan-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810446
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811397
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
3-ethyl-N-[(2R)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-carboxamide
CID 102810885
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811148
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811324

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811344) is N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NC(C)(CBr)CBr.
What is the InChIKey of N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is SBSOAIUGBCNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2N3O/c1-4-9-8(5-16(3)15-9)10(17)14-11(2,6-12)7-13/h5H,4,6-7H2,1-3H3,(H,14,17).
What are the key properties of N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 367.09 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).