(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one

C38H29ClFN3O — CID 132607851

IUPAC(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(Cc1cccc(F)c1)c1c(C(c2ccccc2)c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C38H29ClFN3O/c1-25-38(24-26-12-11-17-30(40)22-26,37(44)43(42-25)31-18-9-4-10-19-31)35-32-21-20-29(39)23-33(32)41-36(35)34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-23,34,41H,24H2,1H3/t38-/m1/s1
InChIKeyAJUUXPMBFFMJHK-KXQOOQHDSA-N
MW598.12 g/mol
LogP9.04
Rot. Bonds7

About (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one

(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 132607851) has the molecular formula C38H29ClFN3O and a molecular weight of 598.12 g/mol. Its IUPAC name is (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID132607851
Molecular FormulaC38H29ClFN3O
Molecular Weight598.12 g/mol
Exact Mass597.20
IUPAC Name(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(Cc1cccc(F)c1)c1c(C(c2ccccc2)c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C38H29ClFN3O/c1-25-38(24-26-12-11-17-30(40)22-26,37(44)43(42-25)31-18-9-4-10-19-31)35-32-21-20-29(39)23-33(32)41-36(35)34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-23,34,41H,24H2,1H3/t38-/m1/s1
InChIKeyAJUUXPMBFFMJHK-KXQOOQHDSA-N
XLogP9.04
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one (CID 132607851) is (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@]1(Cc1cccc(F)c1)c1c(C(c2ccccc2)c2ccccc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is AJUUXPMBFFMJHK-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H29ClFN3O/c1-25-38(24-26-12-11-17-30(40)22-26,37(44)43(42-25)31-18-9-4-10-19-31)35-32-21-20-29(39)23-33(32)41-36(35)34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-23,34,41H,24H2,1H3/t38-/m1/s1.
What are the key properties of (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
(4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 598.12 g/mol, XLogP of 9.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-benzhydryl-6-chloro-1H-indol-3-yl)-4-[(3-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 132607851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).