N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide

C12H20BrN3O — CID 107206006

IUPACN-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCCCBr)cnn1C
InChIInChI=1S/C12H20BrN3O/c1-10-11(9-14-16(10)3)12(17)15(2)8-6-4-5-7-13/h9H,4-8H2,1-3H3
InChIKeyBJIYZSVLZISRBU-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.37
Rot. Bonds6

About N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide

N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide (PubChem CID 107206006) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide
PubChem CID107206006
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCCCBr)cnn1C
InChIInChI=1S/C12H20BrN3O/c1-10-11(9-14-16(10)3)12(17)15(2)8-6-4-5-7-13/h9H,4-8H2,1-3H3
InChIKeyBJIYZSVLZISRBU-UHFFFAOYSA-N
XLogP2.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107322076
N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
CID 80658700
N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 80665959
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
N-(5-bromopentyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide
CID 107206235
N,N-bis(2-hydroxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61234511
4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 60978715
5-bromo-N-(5-bromopentyl)-N,2-dimethylbenzamide
CID 107206197
N-[[4-(aminomethyl)phenyl]methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 60922468
N-(5-hydroxypentyl)-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 107202135
N-(5-bromopentyl)-N,4-dimethylbenzamide
CID 107206029
2-[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62817198

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide (CID 107206006) is N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)CCCCCBr)cnn1C.
What is the InChIKey of N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide?
The InChIKey is BJIYZSVLZISRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-10-11(9-14-16(10)3)12(17)15(2)8-6-4-5-7-13/h9H,4-8H2,1-3H3.
What are the key properties of N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide?
N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 107206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).