(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

C16H19F3N4O — CID 124733987

IUPAC(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1nccc1CN[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N4O/c1-22-14(5-7-21-22)10-20-12-6-8-23(11-12)13-3-2-4-15(9-13)24-16(17,18)19/h2-5,7,9,12,20H,6,8,10-11H2,1H3/t12-/m0/s1
InChIKeyLUWOZZGAHDBNHZ-LBPRGKRZSA-N
MW340.35 g/mol
LogP2.69
Rot. Bonds5

About (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 124733987) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID124733987
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1nccc1CN[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N4O/c1-22-14(5-7-21-22)10-20-12-6-8-23(11-12)13-3-2-4-15(9-13)24-16(17,18)19/h2-5,7,9,12,20H,6,8,10-11H2,1H3/t12-/m0/s1
InChIKeyLUWOZZGAHDBNHZ-LBPRGKRZSA-N
XLogP2.69
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 124733987) is (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1nccc1CN[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is LUWOZZGAHDBNHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-22-14(5-7-21-22)10-20-12-6-8-23(11-12)13-3-2-4-15(9-13)24-16(17,18)19/h2-5,7,9,12,20H,6,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 340.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 124733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).