(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

C27H22F2N4O3 — CID 1222175

IUPAC(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3/t23-,25-/m1/s1
InChIKeyGURJAQKXAUKTQZ-ILBGXUMGSA-N
MW488.49 g/mol
LogP4.63
Rot. Bonds5

About (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 1222175) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID1222175
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3/t23-,25-/m1/s1
InChIKeyGURJAQKXAUKTQZ-ILBGXUMGSA-N
XLogP4.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2841674
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CID 3099947
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CID 3252210
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CID 11837938
CID 11837938
CID 25237422
CID 25237422
CID 2841691
CID 2841691
CID 3110269
CID 3110269
CID 3110271
CID 3110271
CID 9594172
CID 9594172
CID 15955626
CID 15955626
CID 2937868
CID 2937868
CID 3477830
CID 3477830

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 1222175) is (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is GURJAQKXAUKTQZ-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3/t23-,25-/m1/s1.
What are the key properties of (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
(4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 488.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 1222175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).