3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine

C20H23F2N3 — CID 138692813

IUPAC3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine
SMILESCCN1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C20H23F2N3/c1-2-25-20(11-6-12-23,15-7-4-3-5-8-15)14-19(24-25)17-13-16(21)9-10-18(17)22/h3-5,7-10,13H,2,6,11-12,14,23H2,1H3/t20-/m0/s1
InChIKeyYERISRIWKOACFK-FQEVSTJZSA-N
MW343.42 g/mol
LogP4.03
Rot. Bonds6

About 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine

3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine (PubChem CID 138692813) has the molecular formula C20H23F2N3 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine
PubChem CID138692813
Molecular FormulaC20H23F2N3
Molecular Weight343.42 g/mol
Exact Mass343.19
IUPAC Name3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine
SMILESCCN1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C20H23F2N3/c1-2-25-20(11-6-12-23,15-7-4-3-5-8-15)14-19(24-25)17-13-16(21)9-10-18(17)22/h3-5,7-10,13H,2,6,11-12,14,23H2,1H3/t20-/m0/s1
InChIKeyYERISRIWKOACFK-FQEVSTJZSA-N
XLogP4.03
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine?
The IUPAC name of 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine (CID 138692813) is 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine is CCN1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1.
What is the InChIKey of 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine?
The InChIKey is YERISRIWKOACFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23F2N3/c1-2-25-20(11-6-12-23,15-7-4-3-5-8-15)14-19(24-25)17-13-16(21)9-10-18(17)22/h3-5,7-10,13H,2,6,11-12,14,23H2,1H3/t20-/m0/s1.
What are the key properties of 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine?
3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine has a molecular weight of 343.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine is sourced from PubChem (CID 138692813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).