N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide

C13H20ClN3O — CID 114757924

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1(CCCl)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-11(10(2)17(3)16-9)12(18)15-8-13(4-5-13)6-7-14/h4-8H2,1-3H3,(H,15,18)
InChIKeyUEERWOXTJSNXQP-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.18
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114757924) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114757924
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1(CCCl)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-11(10(2)17(3)16-9)12(18)15-8-13(4-5-13)6-7-14/h4-8H2,1-3H3,(H,15,18)
InChIKeyUEERWOXTJSNXQP-UHFFFAOYSA-N
XLogP2.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.18
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-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362336
N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 79039754
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 114751386
N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106142846
N-[2-(2-chloroethyl)pentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106117786
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
CID 114758126
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
1,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 55084391
N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 113275504
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 114757924) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC1(CCCl)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is UEERWOXTJSNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-11(10(2)17(3)16-9)12(18)15-8-13(4-5-13)6-7-14/h4-8H2,1-3H3,(H,15,18).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 269.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114757924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).