N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H25ClF3N5O — CID 130312926

IUPACN-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CCN(Cc1cc(NC)ccc1Cl)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H25ClF3N5O/c1-4-27(5-2)8-9-28(12-13-10-14(24-3)6-7-15(13)20)18(29)16-11-17(26-25-16)19(21,22)23/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyVQXUDXYPAFGJOX-UHFFFAOYSA-N
MW431.89 g/mol
LogP4.11
Rot. Bonds9

About N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 130312926) has the molecular formula C19H25ClF3N5O and a molecular weight of 431.89 g/mol. Its IUPAC name is N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID130312926
Molecular FormulaC19H25ClF3N5O
Molecular Weight431.89 g/mol
Exact Mass431.17
IUPAC NameN-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CCN(Cc1cc(NC)ccc1Cl)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H25ClF3N5O/c1-4-27(5-2)8-9-28(12-13-10-14(24-3)6-7-15(13)20)18(29)16-11-17(26-25-16)19(21,22)23/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyVQXUDXYPAFGJOX-UHFFFAOYSA-N
XLogP4.11
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118552891
N-[3-(diethylamino)propyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508355
N-(2-aminoethyl)-N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 144610886
N-benzyl-N-pentyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120721
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-4-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-[ethyl(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-[ethyl(propyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 157083210
N-[2-(diethylamino)ethyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 123757607
N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 144610924
N,N-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 1229878
N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120785
N-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 178112245
N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 130313304
3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
CID 3559038

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 130312926) is N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CCN(CC)CCN(Cc1cc(NC)ccc1Cl)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VQXUDXYPAFGJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N5O/c1-4-27(5-2)8-9-28(12-13-10-14(24-3)6-7-15(13)20)18(29)16-11-17(26-25-16)19(21,22)23/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H,25,26).
What are the key properties of N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 431.89 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(methylamino)phenyl]methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130312926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).