N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide

C14H24BrN3O — CID 80661593

IUPACN-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCCBr)C(C)C)n(CC)n1
InChIInChI=1S/C14H24BrN3O/c1-5-12-10-13(18(6-2)16-12)14(19)17(11(3)4)9-7-8-15/h10-11H,5-9H2,1-4H3
InChIKeyDICFIMXYQXIXRR-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.10
Rot. Bonds7

About N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide

N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide (PubChem CID 80661593) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
PubChem CID80661593
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC NameN-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCCBr)C(C)C)n(CC)n1
InChIInChI=1S/C14H24BrN3O/c1-5-12-10-13(18(6-2)16-12)14(19)17(11(3)4)9-7-8-15/h10-11H,5-9H2,1-4H3
InChIKeyDICFIMXYQXIXRR-UHFFFAOYSA-N
XLogP3.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
CID 66121391
N-(1-aminopropan-2-yl)-1,3-diethyl-N-methylpyrazole-5-carboxamide
CID 104556601
4-[(2-ethyl-5-methylpyrazole-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 66128880
3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 66121727
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 83180018
N-(2-aminoethyl)-N-butyl-1,3-diethylpyrazole-5-carboxamide
CID 66120244
2-[(1,3-diethylpyrazole-5-carbonyl)-ethylamino]acetic acid
CID 66121770
2-[(1,3-diethylpyrazole-5-carbonyl)-propylamino]acetic acid
CID 66121962
N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
CID 80670629
N-(2-cyanoethyl)-2-ethyl-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 62865824
N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
CID 80661046
N-(3-aminopropyl)-N-cyclopropyl-1,3-diethylpyrazole-5-carboxamide
CID 66121370

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide (CID 80661593) is N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CCCBr)C(C)C)n(CC)n1.
What is the InChIKey of N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is DICFIMXYQXIXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-5-12-10-13(18(6-2)16-12)14(19)17(11(3)4)9-7-8-15/h10-11H,5-9H2,1-4H3.
What are the key properties of N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 330.27 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 80661593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).