N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide

C12H20ClN3O — CID 114305784

IUPACN-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NC(C)CCCCl
InChIInChI=1S/C12H20ClN3O/c1-8(6-5-7-13)14-12(17)11-9(2)15-16(4)10(11)3/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyNLRDCCZHDZZGQS-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.17
Rot. Bonds5

About N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114305784) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114305784
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NC(C)CCCCl
InChIInChI=1S/C12H20ClN3O/c1-8(6-5-7-13)14-12(17)11-9(2)15-16(4)10(11)3/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyNLRDCCZHDZZGQS-UHFFFAOYSA-N
XLogP2.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.17
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

2-methyl-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]heptanoic acid
CID 65285303
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
CID 97065090
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977
N-[2-(2-chloroethyl)pentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106117786
N-(1-aminobutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63754459
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
1,3,5-trimethyl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)pyrazole-4-carboxamide
CID 84589932
N-(1-amino-4,4-dimethylpentan-3-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106357153
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103798865
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(5-chloropentan-2-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 114305810
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 114305784) is N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NC(C)CCCCl.
What is the InChIKey of N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is NLRDCCZHDZZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-8(6-5-7-13)14-12(17)11-9(2)15-16(4)10(11)3/h8H,5-7H2,1-4H3,(H,14,17).
What are the key properties of N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114305784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).