N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide

C12H18BrN3O — CID 103969790

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1cn[nH]c1
InChIInChI=1S/C12H18BrN3O/c13-8-12(4-2-1-3-5-12)9-14-11(17)10-6-15-16-7-10/h6-7H,1-5,8-9H2,(H,14,17)(H,15,16)
InChIKeyDTTFQRHBASSAOC-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.48
Rot. Bonds4

About N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 103969790) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID103969790
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1cn[nH]c1
InChIInChI=1S/C12H18BrN3O/c13-8-12(4-2-1-3-5-12)9-14-11(17)10-6-15-16-7-10/h6-7H,1-5,8-9H2,(H,14,17)(H,15,16)
InChIKeyDTTFQRHBASSAOC-UHFFFAOYSA-N
XLogP2.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1H-pyrazole-4-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310740
N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 113439559
N-[[1-(bromomethyl)cyclohexyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 114041003
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224
N-[[1-(bromomethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115364322
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 115364123
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
CID 103969744
N-(cyclohexylmethyl)-1H-pyrazole-4-carboxamide
CID 6734414
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-5-chlorobenzamide
CID 107941344
N-[[1-(bromomethyl)cyclohexyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 103969910
N-(piperidin-1-ylmethyl)-1H-pyrazole-4-carboxamide
CID 90789328

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide (CID 103969790) is N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCC1(CBr)CCCCC1)c1cn[nH]c1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is DTTFQRHBASSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c13-8-12(4-2-1-3-5-12)9-14-11(17)10-6-15-16-7-10/h6-7H,1-5,8-9H2,(H,14,17)(H,15,16).
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 103969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).