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

C17H21F3N4 — CID 94140110

IUPACN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CC[C@H](CNCc2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)12-24-7-6-13(11-24)8-21-9-15-10-22-23-16(15)14-4-2-1-3-5-14/h1-5,10,13,21H,6-9,11-12H2,(H,22,23)/t13-/m1/s1
InChIKeyCSCLNOHFXRVMNX-CYBMUJFWSA-N
MW338.38 g/mol
LogP3.05
Rot. Bonds6

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

N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 94140110) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID94140110
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC NameN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CC[C@H](CNCc2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)12-24-7-6-13(11-24)8-21-9-15-10-22-23-16(15)14-4-2-1-3-5-14/h1-5,10,13,21H,6-9,11-12H2,(H,22,23)/t13-/m1/s1
InChIKeyCSCLNOHFXRVMNX-CYBMUJFWSA-N
XLogP3.05
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 56814521
(2S)-1-[4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274104
1-[(3S)-1-ethylpyrrolidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94194229
2,2-dimethyl-N-[[(3R)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95193385
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
N-[(2-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856631
N-(1H-imidazol-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62763735
1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 95329776
2-(4-methylpiperidin-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 119126724
(2S)-1-[4-[[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95272346
N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60855303
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 115885459

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 94140110) is N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CC[C@H](CNCc2cn[nH]c2-c2ccccc2)C1.
What is the InChIKey of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is CSCLNOHFXRVMNX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F3N4/c18-17(19,20)12-24-7-6-13(11-24)8-21-9-15-10-22-23-16(15)14-4-2-1-3-5-14/h1-5,10,13,21H,6-9,11-12H2,(H,22,23)/t13-/m1/s1.
What are the key properties of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 338.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 94140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).