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

C15H26ClF3N4 — CID 56798038

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1.Cl
InChIInChI=1S/C15H25F3N4.ClH/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);1H
InChIKeyPGNUQYOEAOVTAM-UHFFFAOYSA-N
MW354.85 g/mol
LogP3.10
Rot. Bonds5

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

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 56798038) has the molecular formula C15H26ClF3N4 and a molecular weight of 354.85 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;hydrochloride.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID56798038
Molecular FormulaC15H26ClF3N4
Molecular Weight354.85 g/mol
Exact Mass354.18
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1.Cl
InChIInChI=1S/C15H25F3N4.ClH/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);1H
InChIKeyPGNUQYOEAOVTAM-UHFFFAOYSA-N
XLogP3.10
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 47331709
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 53506695
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 56798039
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 56817416
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 56820931
2-[4-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]piperidin-1-yl]-N,N-dimethylethanamine
CID 96014510
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine;hydrochloride
CID 47331708
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine;hydrochloride
CID 53506694
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride
CID 56817415
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-cyclopropylpiperidin-4-amine
CID 86808468
N-(2-methylpropyl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]piperidin-4-amine
CID 69063756
4-(Pyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 82659073

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;hydrochloride?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride (CID 56798038) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride is CC(C)(C)c1[nH]ncc1CNCC1CCN(CC(F)(F)F)C1.Cl.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is PGNUQYOEAOVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4.ClH/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);1H.
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;hydrochloride?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 354.85 g/mol, XLogP of 3.10, 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;hydrochloride is sourced from PubChem (CID 56798038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).