N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H18F3N3O2 — CID 87008797

IUPACN-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCOCC2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)17-5-2-6-21-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,17,20)
InChIKeyXXSAWRHLYYJPDE-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.99
Rot. Bonds7

About N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008797) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008797
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCOCC2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)17-5-2-6-21-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,17,20)
InChIKeyXXSAWRHLYYJPDE-UHFFFAOYSA-N
XLogP1.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylcyclohexyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48861592
1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 94467076
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
N-(3-hydroxy-4-methylpentyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 111460989
N-[3-(cyclopropylmethoxy)propyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 47078276
1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901824
4-bromo-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 46419484
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 60676397
N-[3-(cyclopropylmethoxy)propyl]-3-hydroxypyridine-4-carboxamide
CID 103741684
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159994113
N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
CID 106306554

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008797) is N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCCOCC2CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XXSAWRHLYYJPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)17-5-2-6-21-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,17,20).
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).