N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide

C12H20ClN3O — CID 106129797

IUPACN-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCCC(C)Cl
InChIInChI=1S/C12H20ClN3O/c1-4-16-11(8-10(3)15-16)12(17)14-7-5-6-9(2)13/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyKKLATIGQEGMEMQ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.35
Rot. Bonds6

About N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide

N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 106129797) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID106129797
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCCC(C)Cl
InChIInChI=1S/C12H20ClN3O/c1-4-16-11(8-10(3)15-16)12(17)14-7-5-6-9(2)13/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyKKLATIGQEGMEMQ-UHFFFAOYSA-N
XLogP2.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminopentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114146447
2-ethyl-N-(6-hydroxyhexyl)-5-methylpyrazole-3-carboxamide
CID 113351807
2-ethyl-N-(4-hydroxy-2-methylbutyl)-5-methylpyrazole-3-carboxamide
CID 66120282
2-ethyl-N-(3-hydroxy-2-methylpropyl)-5-methylpyrazole-3-carboxamide
CID 66122042
N-(3-azidopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66122444
2-ethyl-N-(4-hydroxy-2-methylpentyl)-5-methylpyrazole-3-carboxamide
CID 111447589
N-(4-amino-4-hydroxyiminobutyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113223
1-ethyl-N-(5-hydroxy-4-methylpentyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 103862380
2-ethyl-5-methyl-N-[3-(methylamino)-4-phenylpentyl]pyrazole-3-carboxamide
CID 123556874
N-(3-amino-3-hydroxyiminopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113224
2-ethyl-N-(2-hydroxy-2,5-dimethylhexyl)-5-methylpyrazole-3-carboxamide
CID 111485478
2-ethyl-5-methyl-N,N-bis(3-methylbutyl)pyrazole-3-carboxamide
CID 60619942

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide (CID 106129797) is N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NCCCC(C)Cl.
What is the InChIKey of N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is KKLATIGQEGMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-16-11(8-10(3)15-16)12(17)14-7-5-6-9(2)13/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 106129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).