N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C15H25F3N4 — CID 56798039

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N4/c1-14(2,3)13-12(8-20-21-13)7-19-6-11-4-5-22(9-11)10-15(16,17)18/h8,11,19H,4-7,9-10H2,1-3H3,(H,20,21)
InChIKeyBHDSVXVYJFMOSV-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.68
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 56798039) has the molecular formula C15H25F3N4 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID56798039
Molecular FormulaC15H25F3N4
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N4/c1-14(2,3)13-12(8-20-21-13)7-19-6-11-4-5-22(9-11)10-15(16,17)18/h8,11,19H,4-7,9-10H2,1-3H3,(H,20,21)
InChIKeyBHDSVXVYJFMOSV-UHFFFAOYSA-N
XLogP2.68
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 56798039) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is CC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is BHDSVXVYJFMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4/c1-14(2,3)13-12(8-20-21-13)7-19-6-11-4-5-22(9-11)10-15(16,17)18/h8,11,19H,4-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 318.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 56798039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).