N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide

C18H23F3N4O — CID 120605053

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C
InChIInChI=1S/C18H23F3N4O/c1-5-15-14(10-23-25(15)17(2,3)4)16(26)24-13-7-11(9-22)6-12(8-13)18(19,20)21/h6-8,10H,5,9,22H2,1-4H3,(H,24,26)
InChIKeyXMWXREWKYWORPZ-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.93
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide (PubChem CID 120605053) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
PubChem CID120605053
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C
InChIInChI=1S/C18H23F3N4O/c1-5-15-14(10-23-25(15)17(2,3)4)16(26)24-13-7-11(9-22)6-12(8-13)18(19,20)21/h6-8,10H,5,9,22H2,1-4H3,(H,24,26)
InChIKeyXMWXREWKYWORPZ-UHFFFAOYSA-N
XLogP3.93
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide (CID 120605053) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The InChIKey is XMWXREWKYWORPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-5-15-14(10-23-25(15)17(2,3)4)16(26)24-13-7-11(9-22)6-12(8-13)18(19,20)21/h6-8,10H,5,9,22H2,1-4H3,(H,24,26).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 120605053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).