N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine

C12H13F2N3 — CID 93329707

IUPACN-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine
SMILESC[C@H](Nc1ccn(C)n1)c1c(F)cccc1F
InChIInChI=1S/C12H13F2N3/c1-8(15-11-6-7-17(2)16-11)12-9(13)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyBFFKKCNXDNWZFV-QMMMGPOBSA-N
MW237.25 g/mol
LogP2.87
Rot. Bonds3

About N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine

N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine (PubChem CID 93329707) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine
PubChem CID93329707
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC NameN-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine
SMILESC[C@H](Nc1ccn(C)n1)c1c(F)cccc1F
InChIInChI=1S/C12H13F2N3/c1-8(15-11-6-7-17(2)16-11)12-9(13)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyBFFKKCNXDNWZFV-QMMMGPOBSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine (CID 93329707) is N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine is C[C@H](Nc1ccn(C)n1)c1c(F)cccc1F.
What is the InChIKey of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The InChIKey is BFFKKCNXDNWZFV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8(15-11-6-7-17(2)16-11)12-9(13)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine?
N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine has a molecular weight of 237.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 93329707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).