(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one

C21H21FN4O2 — CID 56745050

IUPAC(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H21FN4O2/c22-17-4-2-1-3-15(17)20-16-12-26(10-9-19(16)24-25-20)21(28)18(23)11-13-5-7-14(27)8-6-13/h1-8,18,27H,9-12,23H2,(H,24,25)/t18-/m0/s1
InChIKeyLPNRJWSQZNZIEK-SFHVURJKSA-N
MW380.42 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one

(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 56745050) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID56745050
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H21FN4O2/c22-17-4-2-1-3-15(17)20-16-12-26(10-9-19(16)24-25-20)21(28)18(23)11-13-5-7-14(27)8-6-13/h1-8,18,27H,9-12,23H2,(H,24,25)/t18-/m0/s1
InChIKeyLPNRJWSQZNZIEK-SFHVURJKSA-N
XLogP2.38
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 56745050) is (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one is N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3F)c2C1.
What is the InChIKey of (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is LPNRJWSQZNZIEK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-4-2-1-3-15(17)20-16-12-26(10-9-19(16)24-25-20)21(28)18(23)11-13-5-7-14(27)8-6-13/h1-8,18,27H,9-12,23H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 380.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 56745050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).