N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide

C11H18ClN3O2 — CID 106244510

IUPACN-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCOCC(Cl)CCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C11H18ClN3O2/c1-8-6-10(15(2)14-8)11(16)13-5-4-9(12)7-17-3/h6,9H,4-5,7H2,1-3H3,(H,13,16)
InChIKeyWBCQYCOHRHNFNA-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.10
Rot. Bonds6

About N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide

N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 106244510) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide
PubChem CID106244510
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC NameN-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCOCC(Cl)CCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C11H18ClN3O2/c1-8-6-10(15(2)14-8)11(16)13-5-4-9(12)7-17-3/h6,9H,4-5,7H2,1-3H3,(H,13,16)
InChIKeyWBCQYCOHRHNFNA-UHFFFAOYSA-N
XLogP1.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.10
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-[2-(2-chloroethoxy)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114297735
N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
CID 107157214
N-(2-methoxyethoxy)-2,5-dimethylpyrazole-3-carboxamide
CID 79676798
N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide
CID 106244040
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 106245148
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
N-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 61357227
2,5-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 87025021

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide (CID 106244510) is N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide is COCC(Cl)CCNC(=O)c1cc(C)nn1C.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is WBCQYCOHRHNFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-8-6-10(15(2)14-8)11(16)13-5-4-9(12)7-17-3/h6,9H,4-5,7H2,1-3H3,(H,13,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide?
N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 259.74 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 106244510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).