N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H13ClF3N3OS — CID 78890013

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3OS/c1-3-6-21(7-9-4-5-11(15)23-9)13(22)10-8-20(2)19-12(10)14(16,17)18/h3-5,8H,1,6-7H2,2H3
InChIKeyKSFPNVMFTOQOPY-UHFFFAOYSA-N
MW363.79 g/mol
LogP3.98
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 78890013) has the molecular formula C14H13ClF3N3OS and a molecular weight of 363.79 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID78890013
Molecular FormulaC14H13ClF3N3OS
Molecular Weight363.79 g/mol
Exact Mass363.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3OS/c1-3-6-21(7-9-4-5-11(15)23-9)13(22)10-8-20(2)19-12(10)14(16,17)18/h3-5,8H,1,6-7H2,2H3
InChIKeyKSFPNVMFTOQOPY-UHFFFAOYSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 60646068
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-4-carboxamide
CID 66482946
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-prop-2-enylpyrazole-3-carboxamide
CID 65357867
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
CID 107982446
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
CID 81109883
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 62045486
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462086
N-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-N-prop-2-enylpyridine-3-carboxamide
CID 63973559
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 78890013) is N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KSFPNVMFTOQOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3OS/c1-3-6-21(7-9-4-5-11(15)23-9)13(22)10-8-20(2)19-12(10)14(16,17)18/h3-5,8H,1,6-7H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 363.79 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 78890013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).