N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide

C12H18ClN3O — CID 103122655

IUPACN-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC2CCCC2CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-16-6-5-11(15-16)12(17)14-8-10-4-2-3-9(10)7-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,17)
InChIKeySZBXDMFFJJYOQD-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.80
Rot. Bonds4

About N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide

N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103122655) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide
PubChem CID103122655
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC2CCCC2CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-16-6-5-11(15-16)12(17)14-8-10-4-2-3-9(10)7-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,17)
InChIKeySZBXDMFFJJYOQD-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.80
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

1-methyl-N-[(4-methylpiperidin-3-yl)methyl]pyrazole-3-carboxamide
CID 103117492
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylindazole-3-carboxamide
CID 103122653
1-methyl-N-(thiolan-3-ylmethyl)pyrazole-3-carboxamide
CID 146126965
N-[[2-(chloromethyl)cyclohexyl]methyl]-5-fluoropyridine-2-carboxamide
CID 104643161
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122581
N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
CID 103122874
N-[[2-(chloromethyl)cyclopentyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103122654
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 103122400
N-[[2-(chloromethyl)cyclopentyl]methyl]-3-hydroxy-4-methylbenzamide
CID 114306751
1-methyl-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)pyrazole-3-carboxamide
CID 146135514
5-chloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306808

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide (CID 103122655) is N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCC2CCCC2CCl)n1.
What is the InChIKey of N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is SZBXDMFFJJYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16-6-5-11(15-16)12(17)14-8-10-4-2-3-9(10)7-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,17).
What are the key properties of N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide?
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 255.75 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103122655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).