N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide

C12H20ClN3O — CID 106117785

IUPACN-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cnn(C)c1
InChIInChI=1S/C12H20ClN3O/c1-3-4-10(5-6-13)7-14-12(17)11-8-15-16(2)9-11/h8-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyRVZQJGDXPMNAFR-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.20
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide

N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide (PubChem CID 106117785) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide
PubChem CID106117785
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cnn(C)c1
InChIInChI=1S/C12H20ClN3O/c1-3-4-10(5-6-13)7-14-12(17)11-8-15-16(2)9-11/h8-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyRVZQJGDXPMNAFR-UHFFFAOYSA-N
XLogP2.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.20
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-[2-(methylamino)propyl]pyrazole-4-carboxamide
CID 103512630
N-[2-(2-chloroethyl)pentyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 106117560
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
CID 114758126
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117656
N-[2-(2-chloroethyl)pentyl]-4-methoxybenzamide
CID 106117686
N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 114299684
N-[2-(2-hydroxyethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 111662226
2-methoxy-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 106107325
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103723314
methyl 2-hydroxy-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 103879149
2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 43630219

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide (CID 106117785) is N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide is CCCC(CCCl)CNC(=O)c1cnn(C)c1.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RVZQJGDXPMNAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-4-10(5-6-13)7-14-12(17)11-8-15-16(2)9-11/h8-10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide?
N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 106117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).