N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide

C12H18ClN3O2 — CID 106300296

IUPACN-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C12H18ClN3O2/c1-9-10(7-16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyRDJCHCSPPAXRPO-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.25
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide

N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 106300296) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID106300296
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C12H18ClN3O2/c1-9-10(7-16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyRDJCHCSPPAXRPO-UHFFFAOYSA-N
XLogP1.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
CID 114170454
1,3-dimethyl-N-(oxetan-3-yl)pyrazole-4-carboxamide
CID 102801920
N-[1-(chloromethyl)cyclopentyl]-1,5-dimethylpyrazole-4-carboxamide
CID 114300573
N-[4-(chloromethyl)oxan-4-yl]quinoline-8-carboxamide
CID 106300490
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801536
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 106300296) is N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is RDJCHCSPPAXRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9-10(7-16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6,8H2,1-2H3,(H,14,17).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 271.75 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106300296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).