N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide

C12H18BrN3O — CID 115364123

IUPACN-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(CBr)CCCC2)cn1
InChIInChI=1S/C12H18BrN3O/c1-16-7-10(6-15-16)11(17)14-9-12(8-13)4-2-3-5-12/h6-7H,2-5,8-9H2,1H3,(H,14,17)
InChIKeyOLHIAMACIROEND-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.11
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide

N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 115364123) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID115364123
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(CBr)CCCC2)cn1
InChIInChI=1S/C12H18BrN3O/c1-16-7-10(6-15-16)11(17)14-9-12(8-13)4-2-3-5-12/h6-7H,2-5,8-9H2,1H3,(H,14,17)
InChIKeyOLHIAMACIROEND-UHFFFAOYSA-N
XLogP2.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.11
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

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 113294452
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
CID 113360016
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
CID 114758126
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
N-[(1-aminocyclohexyl)methyl]-1-methylpyrazole-4-carboxamide
CID 119259808
N-[[1-(bromomethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115364322
N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 113439559
N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
CID 103969790
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-(5-bromopentyl)-1-methylpyrazole-4-carboxamide
CID 107321851
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide (CID 115364123) is N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC2(CBr)CCCC2)cn1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is OLHIAMACIROEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16-7-10(6-15-16)11(17)14-9-12(8-13)4-2-3-5-12/h6-7H,2-5,8-9H2,1H3,(H,14,17).
What are the key properties of N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 115364123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).