N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C13H22ClN3O — CID 66119787

IUPACN-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCN(CCCl)C(=O)c1cc(CC)nn1C
InChIInChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-14)13(18)12-10-11(5-2)15-16(12)3/h10H,4-9H2,1-3H3
InChIKeyBUTVKVLEDHFICU-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.46
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 66119787) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID66119787
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCN(CCCl)C(=O)c1cc(CC)nn1C
InChIInChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-14)13(18)12-10-11(5-2)15-16(12)3/h10H,4-9H2,1-3H3
InChIKeyBUTVKVLEDHFICU-UHFFFAOYSA-N
XLogP2.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 66122498
N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
CID 80661046
N-(2-aminoethyl)-N-butyl-1,3-diethylpyrazole-5-carboxamide
CID 66120244
N-butyl-N-(2-hydroxyethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61059239
ethyl 2-[ethyl-(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetate
CID 66122513
1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
CID 105086496
3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 66121727
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
N-(2-chloropropyl)-3-ethyl-N,1-dimethylpyrazole-5-carboxamide
CID 66120573
N-(azetidin-3-yl)-3-ethyl-1-methyl-N-propylpyrazole-5-carboxamide
CID 66184379
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 77113122

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 66119787) is N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCCCN(CCCl)C(=O)c1cc(CC)nn1C.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is BUTVKVLEDHFICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-14)13(18)12-10-11(5-2)15-16(12)3/h10H,4-9H2,1-3H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 271.79 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 66119787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).